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3,11-dihydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

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 9822f65e-0cd1-4afd-8349-01210cef67f2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 3,11-dihydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O3/c1-17(2)18(3)9-10-19(4)21-11-14-29(7)27-24(32)15-22-20(5)23(31)12-13-28(22,6)26(27)25(33)16-30(21,29)8/h17,19-23,25,31,33H,3,9-16H2,1-2,4-8H3
InChI Key AICUYZKXEQURMH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,11-dihydroxy-4,10,13,14-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-one

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 + 0.5759 57.59%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7735 77.35%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8481 84.81%
OATP1B3 inhibitior + 0.9082 90.82%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.5695 56.95%
P-glycoprotein inhibitior - 0.5239 52.39%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6655 66.55%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.7958 79.58%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.8702 87.02%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition - 0.9444 94.44%
CYP2C8 inhibition - 0.6533 65.33%
CYP inhibitory promiscuity - 0.7038 70.38%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6236 62.36%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9230 92.30%
Skin irritation + 0.6062 60.62%
Skin corrosion - 0.9538 95.38%
Ames mutagenesis - 0.6885 68.85%
Human Ether-a-go-go-Related Gene inhibition - 0.6534 65.34%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.5848 58.48%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5984 59.84%
Acute Oral Toxicity (c) III 0.5763 57.63%
Estrogen receptor binding + 0.7192 71.92%
Androgen receptor binding + 0.7581 75.81%
Thyroid receptor binding + 0.6652 66.52%
Glucocorticoid receptor binding + 0.7808 78.08%
Aromatase binding + 0.6592 65.92%
PPAR gamma - 0.5605 56.05%
Honey bee toxicity - 0.6118 61.18%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.11% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.55% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.03% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.71% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.00% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.48% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 86.52% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.72% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.74% 96.61%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.91% 92.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.83% 93.04%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.65% 94.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.38% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 82.01% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.83% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 81.78% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.59% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.86% 93.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.64% 89.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.58% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.33% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.17% 97.14%
CHEMBL325 Q13547 Histone deacetylase 1 80.06% 95.92%

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.
Euphorbia chamaesyce

Cross-Links

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PubChem 85172650
LOTUS LTS0124257
wikiData Q104912644