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17-(3,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[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 9822d36b-9031-4365-86af-42224a260c47
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives
IUPAC Name 17-(3,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
SMILES (Canonical) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(=O)C4)C)C)O)C(CCC(C)(C)O)O
SMILES (Isomeric) CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(=O)C4)C)C)O)C(CCC(C)(C)O)O
InChI InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3
InChI Key PDQPHVPWJVSDEA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O5
Molecular Weight 446.60 g/mol
Exact Mass 446.30322444 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-(3,6-Dihydroxy-6-methylheptan-2-yl)-14-hydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[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 + 0.9959 99.59%
Caco-2 + 0.5246 52.46%
Blood Brain Barrier + 0.6388 63.88%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8594 85.94%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8852 88.52%
OATP1B3 inhibitior + 0.8680 86.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5218 52.18%
BSEP inhibitior + 0.8054 80.54%
P-glycoprotein inhibitior - 0.6435 64.35%
P-glycoprotein substrate + 0.5553 55.53%
CYP3A4 substrate + 0.6413 64.13%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.7848 78.48%
CYP2C9 inhibition - 0.9172 91.72%
CYP2C19 inhibition - 0.9467 94.67%
CYP2D6 inhibition - 0.9588 95.88%
CYP1A2 inhibition - 0.9608 96.08%
CYP2C8 inhibition - 0.6653 66.53%
CYP inhibitory promiscuity - 0.8193 81.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9952 99.52%
Eye irritation - 0.9658 96.58%
Skin irritation + 0.6653 66.53%
Skin corrosion - 0.9554 95.54%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5472 54.72%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.6503 65.03%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.9016 90.16%
Acute Oral Toxicity (c) III 0.6814 68.14%
Estrogen receptor binding + 0.7549 75.49%
Androgen receptor binding + 0.7766 77.66%
Thyroid receptor binding + 0.6631 66.31%
Glucocorticoid receptor binding + 0.8032 80.32%
Aromatase binding + 0.6224 62.24%
PPAR gamma - 0.5295 52.95%
Honey bee toxicity - 0.8673 86.73%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.81% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.57% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.68% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.59% 97.09%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 91.66% 94.78%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.19% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.94% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.43% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.60% 98.05%
CHEMBL1902 P62942 FK506-binding protein 1A 86.42% 97.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.09% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.43% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.20% 100.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.93% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.37% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.33% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.32% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 82.30% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.96% 96.61%

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 72792220
LOTUS LTS0187527
wikiData Q105206689