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2,3,14-trihydroxy-10,13-dimethyl-17-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 aa453b38-9d1a-4bd4-8498-7bd551d9ccb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3,14-trihydroxy-10,13-dimethyl-17-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3
InChI Key BBNQTVHCXTWVJZ-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C28H44O5
Molecular Weight 460.60 g/mol
Exact Mass 460.31887450 g/mol
Topological Polar Surface Area (TPSA) 90.30 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.89
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 + 0.5480 54.80%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7604 76.04%
OATP2B1 inhibitior - 0.8603 86.03%
OATP1B1 inhibitior + 0.8736 87.36%
OATP1B3 inhibitior + 0.9550 95.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5571 55.71%
BSEP inhibitior - 0.6243 62.43%
P-glycoprotein inhibitior - 0.6113 61.13%
P-glycoprotein substrate - 0.6011 60.11%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.7576 75.76%
CYP2C9 inhibition - 0.7585 75.85%
CYP2C19 inhibition - 0.7688 76.88%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7287 72.87%
CYP2C8 inhibition - 0.7720 77.20%
CYP inhibitory promiscuity - 0.9070 90.70%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9483 94.83%
Skin irritation + 0.5326 53.26%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5416 54.16%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5301 53.01%
skin sensitisation - 0.7256 72.56%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6010 60.10%
Acute Oral Toxicity (c) III 0.5288 52.88%
Estrogen receptor binding + 0.7560 75.60%
Androgen receptor binding + 0.7628 76.28%
Thyroid receptor binding + 0.5887 58.87%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.5972 59.72%
PPAR gamma - 0.5727 57.27%
Honey bee toxicity - 0.8617 86.17%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9860 98.60%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.78% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 94.80% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.91% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.19% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.19% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.50% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.73% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.58% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.76% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.12% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.81% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.68% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.25% 91.07%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.19% 94.78%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.19% 85.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.63% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.19% 96.61%

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 75048996
LOTUS LTS0178740
wikiData Q104922890