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[10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-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 e09e9d40-25c2-4ec3-b7e3-93800b878454
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
IUPAC Name [10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8,10,20,23,25-26H,7,9,11-18H2,1-6H3
InChI Key GCWLDSVUECWZIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44O2
Molecular Weight 424.70 g/mol
Exact Mass 424.334130642 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 7.60
Atomic LogP (AlogP) 7.94
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-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 + 0.5787 57.87%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6637 66.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7832 78.32%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.7863 78.63%
P-glycoprotein substrate - 0.6536 65.36%
CYP3A4 substrate + 0.6597 65.97%
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 - 0.7273 72.73%
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 - 0.9603 96.03%
Skin irritation + 0.5372 53.72%
Skin corrosion - 0.9829 98.29%
Ames mutagenesis - 0.8153 81.53%
Human Ether-a-go-go-Related Gene inhibition + 0.8225 82.25%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5092 50.92%
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 - 0.5705 57.05%
Acute Oral Toxicity (c) III 0.8629 86.29%
Estrogen receptor binding + 0.8733 87.33%
Androgen receptor binding + 0.7183 71.83%
Thyroid receptor binding + 0.6522 65.22%
Glucocorticoid receptor binding + 0.8432 84.32%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.7667 76.67%
Honey bee toxicity - 0.7287 72.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7900 79.00%
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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.33% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.04% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.76% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.44% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.60% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.44% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.21% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.35% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.19% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.79% 97.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.51% 96.38%
CHEMBL5028 O14672 ADAM10 82.43% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.30% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.04% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.85% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.84% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.07% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.72% 95.56%

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.
There are no matching plants.

Cross-Links

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PubChem 163001335
LOTUS LTS0193325
wikiData Q105006526