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[(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-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 ed7dd10b-a136-4ccd-bfdb-e5a852c45c09
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 [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
SMILES (Canonical) CC12CCC(CC1C(=O)C=C3C2CCC4(C3(CCC4C(C)(C(CCC(C)(C)O)O)O)O)C)OC(=O)C5=CC=CC=C5
SMILES (Isomeric) C[C@]12CC[C@@H](C[C@H]1C(=O)C=C3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4[C@](C)([C@@H](CCC(C)(C)O)O)O)O)C)OC(=O)C5=CC=CC=C5
InChI InChI=1S/C34H48O7/c1-30(2,38)15-14-28(36)33(5,39)27-13-18-34(40)24-20-26(35)25-19-22(41-29(37)21-9-7-6-8-10-21)11-16-31(25,3)23(24)12-17-32(27,34)4/h6-10,20,22-23,25,27-28,36,38-40H,11-19H2,1-5H3/t22-,23-,25-,27-,28+,31+,32+,33+,34+/m0/s1
InChI Key YPJCFUQHVHIYDL-GOLHVBARSA-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 [(3S,5R,9R,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-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 + 0.9895 98.95%
Caco-2 - 0.7899 78.99%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8743 87.43%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8753 87.53%
OATP1B3 inhibitior - 0.3558 35.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8532 85.32%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.7108 71.08%
P-glycoprotein substrate + 0.5975 59.75%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8964 89.64%
CYP3A4 inhibition - 0.6109 61.09%
CYP2C9 inhibition - 0.7416 74.16%
CYP2C19 inhibition - 0.7392 73.92%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition - 0.7855 78.55%
CYP2C8 inhibition + 0.6767 67.67%
CYP inhibitory promiscuity - 0.8523 85.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6992 69.92%
Eye corrosion - 0.9953 99.53%
Eye irritation - 0.9332 93.32%
Skin irritation + 0.5897 58.97%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7744 77.44%
Human Ether-a-go-go-Related Gene inhibition + 0.7991 79.91%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6157 61.57%
skin sensitisation - 0.8027 80.27%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9140 91.40%
Acute Oral Toxicity (c) III 0.4108 41.08%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.7366 73.66%
Thyroid receptor binding + 0.5703 57.03%
Glucocorticoid receptor binding + 0.7944 79.44%
Aromatase binding + 0.6965 69.65%
PPAR gamma + 0.6783 67.83%
Honey bee toxicity - 0.8286 82.86%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.05% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 96.04% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.30% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.76% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.69% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.80% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.24% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.21% 97.14%
CHEMBL5028 O14672 ADAM10 87.76% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.28% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 86.23% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.81% 99.23%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.54% 85.31%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.35% 92.67%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.20% 94.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.06% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.02% 91.07%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.85% 93.99%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.42% 93.04%
CHEMBL2535 P11166 Glucose transporter 81.57% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.38% 100.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.01% 96.67%

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 15484991
LOTUS LTS0153431
wikiData Q105351701