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[(3S,8S,9R,10R,11R,13R,14S,15R,17R)-17-[(2R,5R)-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 20264e12-1ebd-4bd8-89b8-f1a7d0d81c65
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name [(3S,8S,9R,10R,11R,13R,14S,15R,17R)-17-[(2R,5R)-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) CCC(CCC(C)C1CC(C2C1(CC(C3C2C(=O)C=C4C3(CCC(C4)OC(=O)CC)C)O)C)O)CCO
SMILES (Isomeric) CC[C@H](CC[C@@H](C)[C@H]1C[C@H]([C@@H]2[C@@]1(C[C@H]([C@@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC(=O)CC)C)O)C)O)CCO
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/t18-,19-,21+,22-,24-,25-,27+,28+,29-,30+,31-/m1/s1
InChI Key NQDGJMGPSRWLQX-JODBWMEMSA-N
Popularity 1 reference 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

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,8S,9R,10R,11R,13R,14S,15R,17R)-17-[(2R,5R)-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 (%)
No predicted properties yet!

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 163085408
LOTUS LTS0066266
wikiData Q105183722