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[(3S,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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 90a09a0a-7760-40c2-a29c-4a1a6e254b1d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [(3S,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52O4/c1-19(2)22(5)20(3)16-21(4)27-10-11-28-31-29(13-15-33(27,28)9)32(8)14-12-26(36-23(6)34)17-25(32)18-30(31)37-24(7)35/h16,18-19,21-22,26-31H,10-15,17H2,1-9H3/b20-16+/t21-,22-,26+,27-,28+,29+,30-,31+,32+,33-/m1/s1
InChI Key FGPFDZSZMIMCKM-CJCOBZAESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O4
Molecular Weight 512.80 g/mol
Exact Mass 512.38656014 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 8.70
Atomic LogP (AlogP) 7.91
H-Bond Acceptor 4
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,7S,8S,9S,10R,13R,14S,17R)-7-acetyloxy-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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 + 0.9961 99.61%
Caco-2 - 0.6385 63.85%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8428 84.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.8375 83.75%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9443 94.43%
P-glycoprotein inhibitior + 0.8201 82.01%
P-glycoprotein substrate - 0.5877 58.77%
CYP3A4 substrate + 0.7272 72.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8014 80.14%
CYP2C9 inhibition - 0.7938 79.38%
CYP2C19 inhibition - 0.8452 84.52%
CYP2D6 inhibition - 0.9586 95.86%
CYP1A2 inhibition - 0.9123 91.23%
CYP2C8 inhibition + 0.4688 46.88%
CYP inhibitory promiscuity - 0.8650 86.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5976 59.76%
Eye corrosion - 0.9927 99.27%
Eye irritation - 0.9239 92.39%
Skin irritation + 0.5931 59.31%
Skin corrosion - 0.9672 96.72%
Ames mutagenesis - 0.5727 57.27%
Human Ether-a-go-go-Related Gene inhibition + 0.6732 67.32%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5158 51.58%
skin sensitisation - 0.5945 59.45%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6356 63.56%
Acute Oral Toxicity (c) III 0.8197 81.97%
Estrogen receptor binding + 0.8297 82.97%
Androgen receptor binding + 0.6568 65.68%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7672 76.72%
Aromatase binding + 0.6007 60.07%
PPAR gamma + 0.6931 69.31%
Honey bee toxicity - 0.6818 68.18%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5045 50.45%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.36% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.87% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.62% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.99% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.70% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.37% 97.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.07% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.76% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.66% 93.56%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.66% 92.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.64% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.55% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.71% 100.00%
CHEMBL5028 O14672 ADAM10 81.59% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.48% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.45% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 81.33% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.25% 93.04%

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 10577697
LOTUS LTS0181199
wikiData Q104994995