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17-(2-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8a56bd19-5b79-4f8d-bf85-2d358b971093
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 17-(2-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC(C)CCCC(C)(C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O
SMILES (Isomeric) CC(C)CCCC(C)(C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C)O
InChI InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h18-19,21-24,29H,6-17H2,1-5H3
InChI Key MGGGWBGPYZQTFY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O2
Molecular Weight 402.70 g/mol
Exact Mass 402.349780706 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.20
Atomic LogP (AlogP) 6.79
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(2-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5229 52.29%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7340 73.40%
OATP2B1 inhibitior - 0.5862 58.62%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.7089 70.89%
P-glycoprotein inhibitior - 0.5167 51.67%
P-glycoprotein substrate - 0.5152 51.52%
CYP3A4 substrate + 0.7062 70.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7949 79.49%
CYP3A4 inhibition - 0.8920 89.20%
CYP2C9 inhibition - 0.7819 78.19%
CYP2C19 inhibition - 0.8759 87.59%
CYP2D6 inhibition - 0.9721 97.21%
CYP1A2 inhibition - 0.8055 80.55%
CYP2C8 inhibition - 0.8053 80.53%
CYP inhibitory promiscuity - 0.9060 90.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6845 68.45%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9191 91.91%
Skin irritation + 0.6451 64.51%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5942 59.42%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.6052 60.52%
skin sensitisation + 0.5233 52.33%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.9411 94.11%
Acute Oral Toxicity (c) III 0.7992 79.92%
Estrogen receptor binding + 0.8435 84.35%
Androgen receptor binding + 0.7514 75.14%
Thyroid receptor binding + 0.6750 67.50%
Glucocorticoid receptor binding + 0.8537 85.37%
Aromatase binding + 0.6728 67.28%
PPAR gamma + 0.6428 64.28%
Honey bee toxicity - 0.8703 87.03%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9630 96.30%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.06% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL1871 P10275 Androgen Receptor 92.44% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 92.03% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.02% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 90.90% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.63% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.17% 85.31%
CHEMBL4581 P52732 Kinesin-like protein 1 89.67% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.33% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.98% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.11% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.73% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.64% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 87.63% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.76% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.51% 96.47%
CHEMBL1902 P62942 FK506-binding protein 1A 85.65% 97.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.31% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.69% 97.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.63% 82.69%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.27% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.70% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL1907 P15144 Aminopeptidase N 81.05% 93.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.04% 98.05%
CHEMBL3524 P56524 Histone deacetylase 4 80.87% 92.97%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.01% 92.88%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85729062
LOTUS LTS0162490
wikiData Q105163299