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[3,7-dihydroxy-10-(hydroxymethyl)-13-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-12-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 bc485467-198d-4fb0-bb40-df7a3ebcbb0d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives
IUPAC Name [3,7-dihydroxy-10-(hydroxymethyl)-13-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-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H52O5/c1-17(2)19(4)30(6)15-26(30)18(3)23-8-9-24-29-25(14-28(31(23,24)7)37-20(5)34)32(16-33)11-10-22(35)12-21(32)13-27(29)36/h13,17-19,22-29,33,35-36H,8-12,14-16H2,1-7H3
InChI Key YRZCADRKQLYEGU-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 5.80
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 [3,7-dihydroxy-10-(hydroxymethyl)-13-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-12-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 + 0.9938 99.38%
Caco-2 - 0.6838 68.38%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8748 87.48%
OATP2B1 inhibitior - 0.7180 71.80%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.8033 80.33%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5161 51.61%
BSEP inhibitior + 0.8070 80.70%
P-glycoprotein inhibitior + 0.6005 60.05%
P-glycoprotein substrate + 0.5447 54.47%
CYP3A4 substrate + 0.7074 70.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8386 83.86%
CYP2C9 inhibition - 0.7478 74.78%
CYP2C19 inhibition - 0.9320 93.20%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.8705 87.05%
CYP2C8 inhibition + 0.7084 70.84%
CYP inhibitory promiscuity - 0.7148 71.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6871 68.71%
Eye corrosion - 0.9934 99.34%
Eye irritation - 0.9456 94.56%
Skin irritation + 0.5205 52.05%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis + 0.5086 50.86%
Human Ether-a-go-go-Related Gene inhibition - 0.4247 42.47%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5686 56.86%
skin sensitisation - 0.8367 83.67%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4589 45.89%
Acute Oral Toxicity (c) III 0.7553 75.53%
Estrogen receptor binding + 0.7466 74.66%
Androgen receptor binding + 0.6789 67.89%
Thyroid receptor binding - 0.5260 52.60%
Glucocorticoid receptor binding + 0.6691 66.91%
Aromatase binding + 0.6387 63.87%
PPAR gamma + 0.6183 61.83%
Honey bee toxicity - 0.6423 64.23%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9936 99.36%

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 99.14% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.48% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.22% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.09% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.71% 82.69%
CHEMBL299 P17252 Protein kinase C alpha 84.83% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.58% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.45% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.93% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.63% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.50% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.25% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 81.13% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.56% 96.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.41% 100.00%

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 73077236
LOTUS LTS0134708
wikiData Q105353314