5,7-dimethyl undecane - Compound Card

5,7-dimethyl undecane

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5,7-dimethyl undecane

Structure
Zoomed Structure
  • Family: Fungi - Hypocreaceae
  • Kingdom: Fungi
  • Class: Lipid
Canonical Smiles CCCCC(CC(CCCC)C)C
InChI InChI=1S/C13H28/c1-5-7-9-12(3)11-13(4)10-8-6-2/h12-13H,5-11H2,1-4H3
InChIKey AMMTZOCUKBWLJL-UHFFFAOYSA-N
Formula C13H28
HBA 0
HBD 0
MW 184.37
Rotatable Bonds 8
TPSA 0.0
LogP 5.03
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 184.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Hypocrea lixii Hypocreaceae Fungi 1491472

Showing of synonyms

  • Chebet ON, Omosa LK, et al. (2021). Mechanism of Action of Endophytic Fungi Hypocrea lixii and Beauveria bassiana in Phaseolus vulgaris as Biopesticides against Pea Leafminer and Fall Armyworm. Molecules 2021, 26(18), 5694. [View] [PubMed]
Pubchem: 519405

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.22
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.91
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.17

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.84
Plasma Protein Binding
10.03
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
3.32
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.7
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.68
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
5.23
Rat (Acute)
1.3
Rat (Chronic Oral)
1.78
Fathead Minnow
3.89
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
214.75
Hydration Free Energy
4.11
Log(D) at pH=7.4
5.28
Log(P)
6.79
Log S
-6.41
Log(Vapor Pressure)
-0.49
Melting Point
-70.9
pKa Acid
13.58
pKa Basic
10.92
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.9722
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9673
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9552
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.9322
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.9207
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.9158
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.9132
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9094
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9036
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8906
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8825
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8792
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8744
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8687
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8652
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8591
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8574
Beta-elicitin cinnamomin P15569 ELIB_PHYCI Phytophthora cinnamomi 3 0.8557
Cartilage oligomeric matrix protein P35444 COMP_RAT Rattus norvegicus 3 0.8493
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8489
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8440
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.8434
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.8412
Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CP11A_BOVIN Bos taurus 3 0.8411
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8353
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8329
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8294
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.8292
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8280
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8221
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8215
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8179
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8161
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8158
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.8153
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8132
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8131
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8097
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.8080
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8079
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8073
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.8065
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8059
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.8056
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.8052
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8051
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8049
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8028
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.8009
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7993
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7989
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7981
Nuclear receptor coactivator 2 Q15596 NCOA2_HUMAN Homo sapiens 3 0.7981
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7964
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.7953
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.7946
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7941
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7940
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7940
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7936
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 3 0.7935
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7926
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7913
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7905
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7899
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7899
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7898
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7891
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7882
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 3 0.7876
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7874
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7872
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7869
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7867
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7858
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7857
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7849
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7846
Thyroid hormone receptor alpha P04625 THA_CHICK Gallus gallus 3 0.7843
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7835
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7833
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7831
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7831
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7831
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7821
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.7819
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7816
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7811
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7807
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7805
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7796
Cartilage oligomeric matrix protein Q9R0G6 COMP_MOUSE Mus musculus 3 0.7789
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7789
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7789
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7787
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7779
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7770
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7759
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7752
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7749
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7748
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7741
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7741
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7736
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7732
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7708
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7703
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7699
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7693
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7677
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7677
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7677
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7676
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7675
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7665
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7659
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7656
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7653
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7639
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7638
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7632
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7631
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7630
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7630
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7629
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7622
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7618
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7608
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7574
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7526
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7523
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7518
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7495
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7493
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7475
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7471
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7438
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7437
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7416
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7389
Endoplasmin, putative Q8I0V4 Q8I0V4_PLAF7 Plasmodium falciparum 3 0.7363
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7361
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7359
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7352
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7349
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7343
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7329
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7325
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7321
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7313
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7300
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7300
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7298
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7296
Apocarotenoid-15,15'-oxygenase P74334 ACOX_SYNY3 Synechocystis sp 4 0.7294
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7289
Abscisic acid receptor PYL9 Q5Z8S0 PYL9_ORYSJ Oryza sativa subsp. japonica 3 0.7269
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7255
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7253
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7245
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7222
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7219
Retinol-binding protein 2 P06768 RET2_RAT Rattus norvegicus 3 0.7217
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7213
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7205
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7199
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 3 0.7192
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7182
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7182
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7168
Retinoic acid receptor gamma P13631 RARG_HUMAN Homo sapiens 3 0.7159
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7131
Vitamin D3 receptor A Q9PTN2 VDRA_DANRE Danio rerio 3 0.7130
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7130
Prostaglandin G/H synthase 2 Q05769 PGH2_MOUSE Mus musculus 3 0.7113
Vitamin D 25-hydroxylase Q6VVX0 CP2R1_HUMAN Homo sapiens 3 0.7109
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7070
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7059
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7059
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7009

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