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[(E,2S,3R,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enyl] 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 bc7d8a67-004d-42bd-a1a7-f3bba07b8185
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [(E,2S,3R,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48O5/c1-18(20(3)17-35-21(4)31)7-8-19(2)24-9-10-25-23-15-27(33)30(34)16-22(32)11-14-29(30,6)26(23)12-13-28(24,25)5/h7-8,18-20,22-26,32,34H,9-17H2,1-6H3/b8-7+/t18-,19-,20-,22+,23+,24-,25+,26+,28-,29-,30+/m1/s1
InChI Key KTFQTQFVKTUBKY-MSIGQANQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E,2S,3R,6R)-6-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-enyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.6658 66.58%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8328 83.28%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8052 80.52%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7999 79.99%
BSEP inhibitior + 0.8714 87.14%
P-glycoprotein inhibitior - 0.4482 44.82%
P-glycoprotein substrate + 0.5499 54.99%
CYP3A4 substrate + 0.7545 75.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.8441 84.41%
CYP2C9 inhibition - 0.9048 90.48%
CYP2C19 inhibition - 0.9006 90.06%
CYP2D6 inhibition - 0.9676 96.76%
CYP1A2 inhibition - 0.9053 90.53%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7262 72.62%
Eye corrosion - 0.9943 99.43%
Eye irritation - 0.9569 95.69%
Skin irritation + 0.6072 60.72%
Skin corrosion - 0.9581 95.81%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6880 68.80%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6037 60.37%
skin sensitisation - 0.9442 94.42%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6048 60.48%
Acute Oral Toxicity (c) III 0.4552 45.52%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.7921 79.21%
Thyroid receptor binding + 0.5201 52.01%
Glucocorticoid receptor binding + 0.7466 74.66%
Aromatase binding + 0.6259 62.59%
PPAR gamma + 0.5793 57.93%
Honey bee toxicity - 0.6691 66.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9907 99.07%

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 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.60% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.26% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.99% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 90.70% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.41% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.99% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.52% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.02% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.84% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.17% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.89% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.46% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 84.78% 95.93%
CHEMBL204 P00734 Thrombin 84.74% 96.01%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.77% 93.04%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.11% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 83.04% 90.17%
CHEMBL5028 O14672 ADAM10 81.09% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.15% 99.23%

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 90680709
LOTUS LTS0060558
wikiData Q105145771