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[2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,6-dihydroxy-6-methylheptan-3-yl] benzoate

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 8627be4c-c10f-4068-a9d8-18d11530c01e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,6-dihydroxy-6-methylheptan-3-yl] benzoate
SMILES (Canonical) CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O)C)O
SMILES (Isomeric) CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5)O)O)C)O
InChI InChI=1S/C34H48O7/c1-30(2,38)15-14-28(41-29(37)21-9-7-6-8-10-21)33(5,39)27-13-18-34(40)24-20-26(36)25-19-22(35)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,35,38-40H,11-19H2,1-5H3
InChI Key LWSLYKYCCRDVSS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H48O7
Molecular Weight 568.70 g/mol
Exact Mass 568.34000387 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.75
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2,6-dihydroxy-6-methylheptan-3-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.7599 75.99%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior - 0.4350 43.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7532 75.32%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.7080 70.80%
P-glycoprotein substrate + 0.6064 60.64%
CYP3A4 substrate + 0.7211 72.11%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8998 89.98%
CYP3A4 inhibition - 0.5994 59.94%
CYP2C9 inhibition - 0.7568 75.68%
CYP2C19 inhibition - 0.7789 77.89%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.8016 80.16%
CYP2C8 inhibition + 0.6996 69.96%
CYP inhibitory promiscuity - 0.7686 76.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6899 68.99%
Eye corrosion - 0.9960 99.60%
Eye irritation - 0.9344 93.44%
Skin irritation + 0.6341 63.41%
Skin corrosion - 0.9582 95.82%
Ames mutagenesis - 0.7544 75.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7743 77.43%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5084 50.84%
skin sensitisation - 0.8038 80.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8170 81.70%
Acute Oral Toxicity (c) III 0.4253 42.53%
Estrogen receptor binding + 0.8049 80.49%
Androgen receptor binding + 0.7530 75.30%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.7084 70.84%
PPAR gamma + 0.6240 62.40%
Honey bee toxicity - 0.8160 81.60%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.53% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 97.18% 82.69%
CHEMBL2581 P07339 Cathepsin D 96.05% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.31% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.26% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.30% 91.11%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 94.15% 94.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.82% 85.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.16% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.43% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.58% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.37% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 88.96% 92.97%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.62% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL5028 O14672 ADAM10 86.48% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.76% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.44% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.41% 96.61%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.30% 83.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.16% 96.47%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.93% 85.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Silene nutans

Cross-Links

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PubChem 14680223
LOTUS LTS0019166
wikiData Q105158556