4,8,12-trimethyl-1,3E,7E,11-tridecatetraene - Compound Card

4,8,12-trimethyl-1,3E,7E,11-tridecatetraene

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4,8,12-trimethyl-1,3E,7E,11-tridecatetraene

Structure
Zoomed Structure
  • Family: Fungi - Hypocreaceae
  • Kingdom: Fungi
  • Class: Lipid
Canonical Smiles CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C
InChI InChI=1S/C16H28/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h9-10,13H,6-8,11-12H2,1-5H3/b15-9+,16-13+
InChIKey XVIPCWLIFRBCRP-RNPYNJAESA-N
Formula C16H28
HBA 0
HBD 0
MW 220.4
Rotatable Bonds 7
TPSA 0.0
LogP 5.82
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 220.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Beauveria bassiana Cordycipitaceae Fungi 176275
2 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: 20200974
Chebi: 187297

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.35
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.09
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.98
Plasma Protein Binding
25.77
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
7.16
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
3.14
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.18
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
6.81
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
3.89
Rat (Acute)
1.6
Rat (Chronic Oral)
1.85
Fathead Minnow
5.34
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
270.71
Hydration Free Energy
1.62
Log(D) at pH=7.4
3.48
Log(P)
6.94
Log S
-5.74
Log(Vapor Pressure)
-2.02
Melting Point
-19.53
pKa Acid
11.56
pKa Basic
9.29
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.9544
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9527
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.9394
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.9340
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9110
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.9106
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.9077
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.9009
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.8988
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8560
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8548
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8547
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8543
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8536
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8435
Cartilage oligomeric matrix protein P35444 COMP_RAT Rattus norvegicus 3 0.8352
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8323
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8292
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8220
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.8216
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.8181
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8164
Thyroid hormone receptor alpha P04625 THA_CHICK Gallus gallus 3 0.8162
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8146
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8122
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8112
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.8090
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8090
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.8078
Retinoic acid receptor gamma P13631 RARG_HUMAN Homo sapiens 3 0.8077
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.8076
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8071
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8056
Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CP11A_BOVIN Bos taurus 3 0.8053
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.8048
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8041
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.8029
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8028
Beta-elicitin cinnamomin P15569 ELIB_PHYCI Phytophthora cinnamomi 3 0.8012
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8011
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7994
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7985
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7965
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7960
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7957
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7956
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7950
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7909
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7897
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7892
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7885
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7878
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7875
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7871
Lanosterol 14-alpha demethylase CYP51 P10614 CP51_YEAST Saccharomyces cerevisiae 3 0.7865
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7860
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7854
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7850
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7850
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7843
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7841
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7840
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7838
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7836
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7834
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7834
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7831
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7825
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7823
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7819
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7816
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7810
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7804
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.7802
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7802
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7782
Retinol-binding protein 2 P06768 RET2_RAT Rattus norvegicus 3 0.7779
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7772
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7771
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7763
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7762
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7755
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7749
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.7748
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7748
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7744
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7743
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7736
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7730
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.7723
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7722
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7719
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7708
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7701
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7693
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7693
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7688
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7687
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.7682
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7671
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7665
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7660
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7654
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7647
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7647
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7640
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7640
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7624
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7620
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7619
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7610
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7604
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7600
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7582
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7575
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7570
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7562
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7561
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7560
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7559
Retinol-binding protein 4 P02753 RET4_HUMAN Homo sapiens 3 0.7558
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7541
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7532
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7531
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7503
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.7495
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7489
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.7481
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7478
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7478
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7472
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7467
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7459
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7456
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7450
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7446
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7427
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7415
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7412
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7396
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7385
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7365
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7363
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7340
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7330
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 3 0.7325
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7309
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7307
Nuclear receptor coactivator 2 Q15596 NCOA2_HUMAN Homo sapiens 3 0.7299
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 3 0.7299
Apocarotenoid-15,15'-oxygenase P74334 ACOX_SYNY3 Synechocystis sp 4 0.7295
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7266
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7254
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7247
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7234
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7219
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7196
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 3 0.7193
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7180
Chloramphenicol acetyltransferase P62577 CAT_ECOLX Escherichia coli 3 0.7173
Retinol-binding protein 2 P06768 RET2_RAT Rattus norvegicus 3 0.7163
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7128
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7122
Oxysterols receptor LXR-beta P55055 NR1H2_HUMAN Homo sapiens 3 0.7119
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7117
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7097
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7096
Vitamin D 25-hydroxylase Q6VVX0 CP2R1_HUMAN Homo sapiens 3 0.7087
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7075
Cartilage oligomeric matrix protein Q9R0G6 COMP_MOUSE Mus musculus 3 0.7049
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7025
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7025
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7013

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