4-methyloctane - Compound Card

4-methyloctane

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4-methyloctane

Structure
Zoomed Structure
  • Family: Hypocreaceae
  • Kingdom: Fungi
  • Class: Lipid
Canonical Smiles CCCCC(CCC)C
InChI InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
InChIKey DOGIHOCMZJUJNR-UHFFFAOYSA-N
Formula C9H20
HBA 0
HBD 0
MW 128.26
Rotatable Bonds 5
TPSA 0.0
LogP 3.61
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 128.16
Number of Lipinski Rule Violations 0
# 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: 16665

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.14
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.66
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.12

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.48
Plasma Protein Binding
10.88
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
10.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.99
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.65
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.75
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
4.04
Rat (Acute)
1.37
Rat (Chronic Oral)
1.89
Fathead Minnow
3.59
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
142.13
Hydration Free Energy
3.14
Log(D) at pH=7.4
3.96
Log(P)
5.1
Log S
-5.42
Log(Vapor Pressure)
0.75
Melting Point
-109.1
pKa Acid
14.68
pKa Basic
13.37
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.9843
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.9713
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9165
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.9085
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9022
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.8894
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8815
Cartilage oligomeric matrix protein P35444 COMP_RAT Rattus norvegicus 3 0.8686
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.8560
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.8492
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8458
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8419
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.8402
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.8387
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.8377
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.8364
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.8362
Abscisic acid receptor PYL10 Q8H1R0 PYL10_ARATH Arabidopsis thaliana 3 0.8359
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8339
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.8301
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.8279
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8276
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8269
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.8260
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8247
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8244
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8226
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8223
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8220
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8216
Hemolymph juvenile hormone binding protein Q9U556 Q9U556_BOMMO Bombyx mori 3 0.8206
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8184
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.8182
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.8169
Thyroid hormone receptor alpha P04625 THA_CHICK Gallus gallus 3 0.8149
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8142
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8130
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8087
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8074
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8047
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8044
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8031
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.8031
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8007
Beta-elicitin cryptogein P15570 ELIB_PHYCR Phytophthora cryptogea 3 0.7989
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7985
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7978
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7969
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7956
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7956
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7935
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7934
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7919
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7919
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7917
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7893
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7889
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7882
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7879
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7878
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7874
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7874
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7871
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7871
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7863
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7863
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7861
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7860
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7860
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7853
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7848
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7840
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7838
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7836
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7823
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7819
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7817
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7814
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7812
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7801
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7797
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7786
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7778
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7767
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7767
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7763
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7761
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7758
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7743
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7739
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7734
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7734
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7724
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7716
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7708
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7706
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7701
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7701
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7696
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7692
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7690
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7674
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7668
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7665
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7650
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7638
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7638
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7591
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7589
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7588
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7588
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7578
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7576
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7564
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7551
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7520
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7519
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7512
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7494
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7492
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7483
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7483
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7473
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7461
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7455
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7444
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7430
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7424
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7419
Endoplasmin, putative Q8I0V4 Q8I0V4_PLAF7 Plasmodium falciparum 3 0.7399
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7392
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7358
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7357
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7323
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7279
Abscisic acid receptor PYL1 Q8VZS8 PYL1_ARATH Arabidopsis thaliana 3 0.7275
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7270
Retinoic acid receptor gamma P13631 RARG_HUMAN Homo sapiens 3 0.7262
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7245
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7238
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7220
Vitamin D3 receptor A Q9PTN2 VDRA_DANRE Danio rerio 3 0.7216
Retinol-binding protein 4 P02753 RET4_HUMAN Homo sapiens 3 0.7206
Abscisic acid receptor PYL9 Q5Z8S0 PYL9_ORYSJ Oryza sativa subsp. japonica 3 0.7200
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7179
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7170
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7163
Nuclear hormone receptor of the steroid/thyroid hormone receptors superfamily Q9XZJ5 Q9XZJ5_STRER Strongyloides stercoralis 3 0.7161
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7142
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7120
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7083
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7079
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7039
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7035

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