(1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol

Details

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Internal ID 6c8f1177-5d23-4fa3-a293-94ec946e6f38
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 6-hydroxysteroids
IUPAC Name (1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol
SMILES (Canonical) CC(CO)C1CCC2C(=C1)C(CC3C2(CCC(C3(C)CO)O)C)O
SMILES (Isomeric) CC(CO)[C@@H]1CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H]([C@]3(C)CO)O)C)O
InChI InChI=1S/C20H34O4/c1-12(10-21)13-4-5-15-14(8-13)16(23)9-17-19(15,2)7-6-18(24)20(17,3)11-22/h8,12-13,15-18,21-24H,4-7,9-11H2,1-3H3/t12?,13-,15-,16+,17+,18-,19+,20-/m1/s1
InChI Key ZFUXYLITBOMLBN-RXQDYTBSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O4
Molecular Weight 338.50 g/mol
Exact Mass 338.24570956 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,4aS,4bS,7R,9S,10aS)-1-(hydroxymethyl)-7-(1-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-2,9-diol

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
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.89% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 91.31% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 91.20% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.98% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 88.80% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.13% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.61% 95.89%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.61% 97.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.47% 91.11%
CHEMBL1977 P11473 Vitamin D receptor 84.09% 99.43%
CHEMBL1937 Q92769 Histone deacetylase 2 84.07% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.64% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.97% 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.
Isodon parvifolius
Isodon rubescens

Cross-Links

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PubChem 102588468
LOTUS LTS0196102
wikiData Q104399265