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[17-(5-Ethyl-7-hydroxyheptan-2-yl)-11,15-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

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 9ab5f4c9-5d5a-4215-8652-e7f5ff69e74d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name [17-(5-ethyl-7-hydroxyheptan-2-yl)-11,15-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50O6/c1-6-19(11-13-32)9-8-18(3)22-16-24(34)28-27-23(33)15-20-14-21(37-26(36)7-2)10-12-30(20,4)29(27)25(35)17-31(22,28)5/h15,18-19,21-22,24-25,27-29,32,34-35H,6-14,16-17H2,1-5H3
InChI Key NQDGJMGPSRWLQX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O6
Molecular Weight 518.70 g/mol
Exact Mass 518.36073931 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [17-(5-Ethyl-7-hydroxyheptan-2-yl)-11,15-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.7680 76.80%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8225 82.25%
OATP2B1 inhibitior - 0.5654 56.54%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.5365 53.65%
BSEP inhibitior + 0.7907 79.07%
P-glycoprotein inhibitior + 0.6145 61.45%
P-glycoprotein substrate + 0.7245 72.45%
CYP3A4 substrate + 0.7112 71.12%
CYP2C9 substrate - 0.7976 79.76%
CYP2D6 substrate - 0.9044 90.44%
CYP3A4 inhibition - 0.5059 50.59%
CYP2C9 inhibition - 0.9047 90.47%
CYP2C19 inhibition - 0.9465 94.65%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.8759 87.59%
CYP2C8 inhibition + 0.5603 56.03%
CYP inhibitory promiscuity - 0.7297 72.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6617 66.17%
Eye corrosion - 0.9944 99.44%
Eye irritation - 0.9407 94.07%
Skin irritation + 0.7854 78.54%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.7683 76.83%
Human Ether-a-go-go-Related Gene inhibition - 0.4729 47.29%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6717 67.17%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7237 72.37%
Acute Oral Toxicity (c) III 0.8553 85.53%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7793 77.93%
Thyroid receptor binding - 0.6211 62.11%
Glucocorticoid receptor binding + 0.6711 67.11%
Aromatase binding + 0.6388 63.88%
PPAR gamma + 0.5382 53.82%
Honey bee toxicity - 0.7262 72.62%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9953 99.53%

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 99.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.51% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 97.48% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.96% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.85% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.82% 97.09%
CHEMBL237 P41145 Kappa opioid receptor 92.48% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.03% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.39% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 89.03% 98.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.25% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 87.16% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 86.12% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.71% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.66% 82.69%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.98% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.16% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.27% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.59% 96.90%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.56% 94.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.47% 100.00%

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 163085407
LOTUS LTS0159561
wikiData Q105183723