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2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-5-methyl-4-methylidenehexyl)-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 bd4859cf-c430-4fad-96ec-e0657527e7ad
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives
IUPAC Name 2,3,14-trihydroxy-10,13-dimethyl-17-(1,2,5-trihydroxy-5-methyl-4-methylidenehexyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H42O7/c1-14(24(2,3)33)10-21(30)23(32)16-7-9-27(34)17-11-19(28)18-12-20(29)22(31)13-25(18,4)15(17)6-8-26(16,27)5/h11,15-16,18,20-23,29-34H,1,6-10,12-13H2,2-5H3
InChI Key SRHNFDFUXASSDU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42O7
Molecular Weight 478.60 g/mol
Exact Mass 478.29305367 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 5

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-(1,2,5-trihydroxy-5-methyl-4-methylidenehexyl)-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 + 0.9923 99.23%
Caco-2 - 0.6016 60.16%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8003 80.03%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.8908 89.08%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4633 46.33%
P-glycoprotein inhibitior - 0.6171 61.71%
P-glycoprotein substrate + 0.5193 51.93%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.8058 80.58%
CYP2C9 inhibition - 0.8572 85.72%
CYP2C19 inhibition - 0.8108 81.08%
CYP2D6 inhibition - 0.9473 94.73%
CYP1A2 inhibition - 0.9209 92.09%
CYP2C8 inhibition - 0.6299 62.99%
CYP inhibitory promiscuity - 0.8862 88.62%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7128 71.28%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9469 94.69%
Skin irritation + 0.6352 63.52%
Skin corrosion - 0.9411 94.11%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4489 44.89%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5588 55.88%
skin sensitisation - 0.7067 70.67%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7735 77.35%
Acute Oral Toxicity (c) III 0.5886 58.86%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.7883 78.83%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.7105 71.05%
Aromatase binding + 0.6592 65.92%
PPAR gamma - 0.5460 54.60%
Honey bee toxicity - 0.8016 80.16%
Biodegradation - 0.8750 87.50%
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 99.56% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.31% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.52% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.75% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.40% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.76% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.55% 96.61%
CHEMBL1871 P10275 Androgen Receptor 86.79% 96.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.75% 94.78%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.20% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 84.07% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.64% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 82.46% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.30% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.13% 96.90%
CHEMBL259 P32245 Melanocortin receptor 4 80.49% 95.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.43% 93.99%

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 162933702
LOTUS LTS0033693
wikiData Q105259126