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[(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 d4ac79cb-a2b2-4e18-b631-6c076c4effb0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h9,20-22,26-27,29-30H,10-19H2,1-8H3/b24-9-/t21-,22+,26-,27+,29+,30+,31-,32+/m1/s1
InChI Key BDXOBRBVLUHIOI-LZISNZTBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O2
Molecular Weight 468.80 g/mol
Exact Mass 468.396730897 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 9.30
Atomic LogP (AlogP) 8.91
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-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 + 1.0000 100.00%
Caco-2 - 0.6017 60.17%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.7745 77.45%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7833 78.33%
P-glycoprotein substrate - 0.6461 64.61%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8659 86.59%
CYP2C9 inhibition - 0.8900 89.00%
CYP2C19 inhibition + 0.6666 66.66%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9277 92.77%
CYP2C8 inhibition - 0.6160 61.60%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4964 49.64%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9402 94.02%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7446 74.46%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5330 53.30%
skin sensitisation + 0.6011 60.11%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7977 79.77%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8275 82.75%
Androgen receptor binding + 0.7169 71.69%
Thyroid receptor binding + 0.5783 57.83%
Glucocorticoid receptor binding + 0.8041 80.41%
Aromatase binding + 0.6454 64.54%
PPAR gamma + 0.6614 66.14%
Honey bee toxicity - 0.6912 69.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5555 55.55%
Fish aquatic toxicity + 0.9970 99.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.00% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.77% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.83% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.23% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.89% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.89% 100.00%
CHEMBL233 P35372 Mu opioid receptor 88.16% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.82% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.19% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 86.69% 90.17%
CHEMBL237 P41145 Kappa opioid receptor 85.94% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 85.20% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.27% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.25% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.07% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.47% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.91% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.76% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.34% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.87% 91.24%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.59% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.48% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.11% 98.05%

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.
Phaseolus vulgaris

Cross-Links

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PubChem 14282741
LOTUS LTS0238843
wikiData Q104932383