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[1,3,11-trihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl 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 15e51761-f3ba-4d7f-a38c-de552392be62
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [1,3,11-trihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O5/c1-17(2)19(4)30(6)14-26(30)18(3)24-10-11-25-23-9-8-21-12-22(34)13-28(36)31(21,7)29(23)27(35)15-32(24,25)16-37-20(5)33/h8,17-19,22-29,34-36H,9-16H2,1-7H3
InChI Key BXUXTNMFGCUDAP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52O5
Molecular Weight 516.80 g/mol
Exact Mass 516.38147475 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1,3,11-trihydroxy-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.7181 71.81%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8017 80.17%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8540 85.40%
OATP1B3 inhibitior + 0.8345 83.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7135 71.35%
BSEP inhibitior + 0.8475 84.75%
P-glycoprotein inhibitior + 0.5854 58.54%
P-glycoprotein substrate + 0.6881 68.81%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.9235 92.35%
CYP2C9 inhibition - 0.7475 74.75%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.8250 82.50%
CYP2C8 inhibition + 0.6242 62.42%
CYP inhibitory promiscuity - 0.7402 74.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6550 65.50%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9380 93.80%
Skin irritation + 0.5777 57.77%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5704 57.04%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.5899 58.99%
skin sensitisation - 0.8241 82.41%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5940 59.40%
Acute Oral Toxicity (c) I 0.4235 42.35%
Estrogen receptor binding + 0.7544 75.44%
Androgen receptor binding + 0.7382 73.82%
Thyroid receptor binding - 0.5339 53.39%
Glucocorticoid receptor binding + 0.6612 66.12%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.5728 57.28%
Honey bee toxicity - 0.6476 64.76%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9943 99.43%

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 99.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.51% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.80% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.44% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.05% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.74% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.22% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.12% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.40% 90.17%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.08% 91.65%
CHEMBL226 P30542 Adenosine A1 receptor 85.85% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.07% 100.00%
CHEMBL5028 O14672 ADAM10 84.35% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.27% 89.05%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.98% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.64% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.57% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 80.42% 98.03%

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 72799085
LOTUS LTS0104166
wikiData Q104948462