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[(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-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 eea4e9d0-f5f2-423d-8777-4e545edc1d83
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name [(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
SMILES (Canonical) CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)CO)OC(=O)C)C
SMILES (Isomeric) C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C=C4[C@@]3(CC[C@@H](C4)O)CO)OC(=O)C)C
InChI InChI=1S/C29H48O4/c1-18(2)7-6-8-19(3)23-9-10-24-27-25(12-13-28(23,24)5)29(17-30)14-11-22(32)15-21(29)16-26(27)33-20(4)31/h16,18-19,22-27,30,32H,6-15,17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27+,28-,29-/m1/s1
InChI Key FOPHUBRNGVEDNO-TUNIIZQNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H48O4
Molecular Weight 460.70 g/mol
Exact Mass 460.35526001 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.80
Atomic LogP (AlogP) 5.90
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,7R,8S,9S,10S,13R,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-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 + 0.9941 99.41%
Caco-2 - 0.6073 60.73%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8834 88.34%
OATP2B1 inhibitior - 0.5750 57.50%
OATP1B1 inhibitior + 0.8684 86.84%
OATP1B3 inhibitior - 0.2329 23.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5161 51.61%
BSEP inhibitior + 0.8538 85.38%
P-glycoprotein inhibitior - 0.4362 43.62%
P-glycoprotein substrate + 0.6967 69.67%
CYP3A4 substrate + 0.7487 74.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8419 84.19%
CYP2C9 inhibition - 0.8339 83.39%
CYP2C19 inhibition - 0.9439 94.39%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.8982 89.82%
CYP2C8 inhibition + 0.4789 47.89%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6912 69.12%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9569 95.69%
Skin irritation + 0.5647 56.47%
Skin corrosion - 0.9683 96.83%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7343 73.43%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5259 52.59%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7342 73.42%
Acute Oral Toxicity (c) III 0.7626 76.26%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding - 0.5508 55.08%
Glucocorticoid receptor binding + 0.8083 80.83%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6112 61.12%
Honey bee toxicity - 0.7543 75.43%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6350 63.50%
Fish aquatic toxicity + 0.9937 99.37%

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 98.72% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.27% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.69% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.68% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.37% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.77% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.49% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.98% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.37% 99.17%
CHEMBL237 P41145 Kappa opioid receptor 84.35% 98.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.22% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL2996 Q05655 Protein kinase C delta 83.80% 97.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.55% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.48% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 82.83% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.39% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.37% 82.69%
CHEMBL5028 O14672 ADAM10 81.29% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.05% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.74% 100.00%

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 16751487
LOTUS LTS0187633
wikiData Q104998877