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[(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[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 b8398365-2250-4d7f-bf58-aae2c67325ed
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids
IUPAC Name [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical) CC(C)C(C)C(=O)CC(C)(C1CCC2C1(CC=C3C2CC(=O)C4C3(CCC(C4)OC(=O)C)C)C)O
SMILES (Isomeric) C[C@H](C(C)C)C(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O
InChI InChI=1S/C30H46O5/c1-17(2)18(3)26(33)16-30(7,34)27-9-8-22-21-15-25(32)24-14-20(35-19(4)31)10-12-28(24,5)23(21)11-13-29(22,27)6/h11,17-18,20-22,24,27,34H,8-10,12-16H2,1-7H3/t18-,20+,21+,22+,24-,27+,28-,29+,30+/m1/s1
InChI Key ZIVAESIIIQMIHN-IUJJUXBXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.68
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,5S,8S,10S,13S,14S,17S)-17-[(2S,5R)-2-hydroxy-5,6-dimethyl-4-oxoheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[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 + 0.9951 99.51%
Caco-2 - 0.6534 65.34%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8680 86.80%
OATP2B1 inhibitior - 0.7199 71.99%
OATP1B1 inhibitior + 0.8409 84.09%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6782 67.82%
BSEP inhibitior + 0.9241 92.41%
P-glycoprotein inhibitior + 0.6836 68.36%
P-glycoprotein substrate - 0.5368 53.68%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.8749 87.49%
CYP3A4 inhibition - 0.8029 80.29%
CYP2C9 inhibition - 0.8120 81.20%
CYP2C19 inhibition - 0.8364 83.64%
CYP2D6 inhibition - 0.9651 96.51%
CYP1A2 inhibition - 0.8591 85.91%
CYP2C8 inhibition + 0.5887 58.87%
CYP inhibitory promiscuity - 0.8802 88.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6518 65.18%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9336 93.36%
Skin irritation + 0.7031 70.31%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.3852 38.52%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.7888 78.88%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7509 75.09%
Acute Oral Toxicity (c) I 0.6418 64.18%
Estrogen receptor binding + 0.7760 77.60%
Androgen receptor binding + 0.7022 70.22%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7850 78.50%
Aromatase binding + 0.5925 59.25%
PPAR gamma + 0.5888 58.88%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.66% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.03% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.57% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.27% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 97.00% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.56% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.88% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.83% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.42% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.92% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.65% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 88.68% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.45% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.27% 94.23%
CHEMBL5028 O14672 ADAM10 83.53% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.96% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.71% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.53% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.89% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.25% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.23% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.12% 89.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.21% 94.97%

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 163040918
LOTUS LTS0110873
wikiData Q105377533