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[(2S,3R,5R)-5,6-dihydroxy-2-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] acetate

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 e8fdb7ba-cf4a-4165-ba8c-04c18c467329
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 [(2S,3R,5R)-5,6-dihydroxy-2-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] acetate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)C=CC34C)O)C)C(CC(C)(C(C)(C)O)O)OC(=O)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C)[C@@H](C[C@](C)(C(C)(C)O)O)OC(=O)C
InChI InChI=1S/C30H46O6/c1-17(25(36-18(2)31)16-30(7,35)27(3,4)34)21-8-9-22-26-23(11-13-29(21,22)6)28(5)12-10-20(32)14-19(28)15-24(26)33/h10,12,14,17,21-26,33-35H,8-9,11,13,15-16H2,1-7H3/t17-,21+,22-,23-,24+,25+,26-,28-,29+,30+/m0/s1
InChI Key ZXYHRJYQDXRQCO-XYHXSBKBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,5R)-5,6-dihydroxy-2-[(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5,6-dimethylheptan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.7147 71.47%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8694 86.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8148 81.48%
OATP1B3 inhibitior - 0.3320 33.20%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7282 72.82%
BSEP inhibitior + 0.9355 93.55%
P-glycoprotein inhibitior + 0.6687 66.87%
P-glycoprotein substrate + 0.5295 52.95%
CYP3A4 substrate + 0.7508 75.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9120 91.20%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.7719 77.19%
CYP2C19 inhibition - 0.7786 77.86%
CYP2D6 inhibition - 0.9567 95.67%
CYP1A2 inhibition - 0.8290 82.90%
CYP2C8 inhibition + 0.6071 60.71%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6710 67.10%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9566 95.66%
Skin irritation + 0.6690 66.90%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.5881 58.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7107 71.07%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5583 55.83%
skin sensitisation - 0.8268 82.68%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7803 78.03%
Acute Oral Toxicity (c) I 0.4927 49.27%
Estrogen receptor binding + 0.8321 83.21%
Androgen receptor binding + 0.7941 79.41%
Thyroid receptor binding + 0.6069 60.69%
Glucocorticoid receptor binding + 0.8246 82.46%
Aromatase binding + 0.7817 78.17%
PPAR gamma + 0.6108 61.08%
Honey bee toxicity - 0.7729 77.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9973 99.73%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.93% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.92% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.80% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.95% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.47% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.98% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.84% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.37% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.08% 85.31%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.00% 92.68%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.55% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.45% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 83.90% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 83.23% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.74% 96.77%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.63% 82.69%
CHEMBL255 P29275 Adenosine A2b receptor 82.62% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 81.86% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.58% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.82% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.79% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.29% 95.56%

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 162849680
LOTUS LTS0186811
wikiData Q104667795