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17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

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 96813ca2-a786-4acb-b3c9-4c969c5cffb3
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical) CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O
SMILES (Isomeric) CC(C)CCC(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)O
InChI InChI=1S/C27H44O3/c1-16(2)6-9-24(29)17(3)20-7-8-21-19-15-25(30)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h16-17,19-24,29H,6-15H2,1-5H3
InChI Key NYZFLRDFXVCLQW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H44O3
Molecular Weight 416.60 g/mol
Exact Mass 416.32904526 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.83
H-Bond Acceptor 3
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-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 - 0.5203 52.03%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8460 84.60%
OATP2B1 inhibitior - 0.5785 57.85%
OATP1B1 inhibitior + 0.9027 90.27%
OATP1B3 inhibitior + 0.9708 97.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.6022 60.22%
P-glycoprotein inhibitior - 0.4629 46.29%
P-glycoprotein substrate - 0.5398 53.98%
CYP3A4 substrate + 0.6628 66.28%
CYP2C9 substrate - 0.8408 84.08%
CYP2D6 substrate - 0.7400 74.00%
CYP3A4 inhibition - 0.8182 81.82%
CYP2C9 inhibition - 0.8153 81.53%
CYP2C19 inhibition - 0.9210 92.10%
CYP2D6 inhibition - 0.9739 97.39%
CYP1A2 inhibition - 0.9609 96.09%
CYP2C8 inhibition - 0.8383 83.83%
CYP inhibitory promiscuity - 0.9390 93.90%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7099 70.99%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9429 94.29%
Skin irritation + 0.6131 61.31%
Skin corrosion - 0.9223 92.23%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5704 57.04%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5474 54.74%
skin sensitisation - 0.6404 64.04%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.9549 95.49%
Acute Oral Toxicity (c) II 0.4675 46.75%
Estrogen receptor binding + 0.7783 77.83%
Androgen receptor binding + 0.7562 75.62%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.7525 75.25%
Aromatase binding + 0.5204 52.04%
PPAR gamma - 0.5088 50.88%
Honey bee toxicity - 0.8241 82.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9831 98.31%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.99% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.63% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.80% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.73% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.40% 96.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.07% 98.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.98% 90.71%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.55% 85.31%
CHEMBL1871 P10275 Androgen Receptor 84.46% 96.43%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.10% 95.58%
CHEMBL255 P29275 Adenosine A2b receptor 84.05% 98.59%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.67% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.25% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 83.12% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.91% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 82.07% 97.79%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.52% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 81.32% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.17% 85.14%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.65% 85.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.44% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.20% 94.50%
CHEMBL237 P41145 Kappa opioid receptor 80.15% 98.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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 75034059
LOTUS LTS0259388
wikiData Q105187783