1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate

Details

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Internal ID ac02fd5f-91f1-47fa-9d04-2f0c2b27b920
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name 1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate
SMILES (Canonical) CC(C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C=CC5=CC=CC=C5
SMILES (Isomeric) CC(C1CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)O)C)O)O)C)O)OC(=O)C=CC5=CC=CC=C5
InChI InChI=1S/C30H40O6/c1-19(36-26(33)10-9-20-7-5-4-6-8-20)23-13-16-30(35)28(23,3)25(32)18-24-27(2)14-12-22(31)17-21(27)11-15-29(24,30)34/h4-11,19,22-25,31-32,34-35H,12-18H2,1-3H3
InChI Key BPTWUMQKPBIGJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O6
Molecular Weight 496.60 g/mol
Exact Mass 496.28248899 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(3,8,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl 3-phenylprop-2-enoate

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
CHEMBL221 P23219 Cyclooxygenase-1 96.15% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.83% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.61% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.28% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.26% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.25% 94.62%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.16% 91.11%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.61% 94.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.20% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.19% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.36% 100.00%
CHEMBL5028 O14672 ADAM10 87.06% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.68% 95.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.07% 94.23%
CHEMBL226 P30542 Adenosine A1 receptor 83.93% 95.93%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 83.44% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.11% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.62% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.17% 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.
Orthosia guilleminiana

Cross-Links

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PubChem 163005212
LOTUS LTS0094940
wikiData Q104944035