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3,5-dihydroxy-10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-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 4e525f62-22d2-4988-bda0-0c21f5f56c7e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 3,5-dihydroxy-10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-25,30,32H,8-13,16H2,1-7H3
InChI Key CFIYDDUFMVWJMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46O3
Molecular Weight 442.70 g/mol
Exact Mass 442.34469533 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,5-dihydroxy-10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-2,3,4,9,11,12,14,15,16,17-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 + 0.9961 99.61%
Caco-2 + 0.5663 56.63%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7536 75.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.9165 91.65%
P-glycoprotein inhibitior - 0.5298 52.98%
P-glycoprotein substrate - 0.5361 53.61%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.8086 80.86%
CYP2D6 substrate - 0.8871 88.71%
CYP3A4 inhibition - 0.8945 89.45%
CYP2C9 inhibition - 0.8030 80.30%
CYP2C19 inhibition - 0.7415 74.15%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.8668 86.68%
CYP2C8 inhibition - 0.7209 72.09%
CYP inhibitory promiscuity - 0.8199 81.99%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5227 52.27%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9507 95.07%
Skin irritation + 0.6367 63.67%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4880 48.80%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.6406 64.06%
skin sensitisation - 0.7002 70.02%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6467 64.67%
Acute Oral Toxicity (c) I 0.5833 58.33%
Estrogen receptor binding + 0.8629 86.29%
Androgen receptor binding + 0.7156 71.56%
Thyroid receptor binding + 0.7049 70.49%
Glucocorticoid receptor binding + 0.7899 78.99%
Aromatase binding + 0.6451 64.51%
PPAR gamma - 0.5079 50.79%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9862 98.62%

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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.99% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.06% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.54% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.49% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.44% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.21% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.91% 95.89%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.17% 85.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.76% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.45% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.65% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.81% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.46% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.28% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.13% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.86% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.21% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.20% 95.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.42% 93.00%

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 76048259
LOTUS LTS0036888
wikiData Q104956633