PlantaeDB Logo
Login Sign-up

(4aS,4bR,6R,8R,8aR,10S)-10-ethenyl-6-hydroxy-8-(hydroxymethyl)-4b,8,10-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-one

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

Top
Internal ID 17e9d9a1-2b36-43c1-9500-38da43e85443
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (4aS,4bR,6R,8R,8aR,10S)-10-ethenyl-6-hydroxy-8-(hydroxymethyl)-4b,8,10-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-one
SMILES (Canonical) CC1(CC(CC2(C1CC(C3=CC(=O)CCC32)(C)C=C)C)O)CO
SMILES (Isomeric) C[C@]1(C[C@@H](C[C@]2([C@H]1C[C@@](C3=CC(=O)CC[C@H]32)(C)C=C)C)O)CO
InChI InChI=1S/C20H30O3/c1-5-18(2)11-17-19(3,12-21)9-14(23)10-20(17,4)15-7-6-13(22)8-16(15)18/h5,8,14-15,17,21,23H,1,6-7,9-12H2,2-4H3/t14-,15+,17-,18+,19-,20+/m0/s1
InChI Key NGGHUGOYYIUTTA-LUGRNRNJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 2.70

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (4aS,4bR,6R,8R,8aR,10S)-10-ethenyl-6-hydroxy-8-(hydroxymethyl)-4b,8,10-trimethyl-3,4,4a,5,6,7,8a,9-octahydrophenanthren-2-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.48% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.20% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 89.76% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.25% 95.56%
CHEMBL1871 P10275 Androgen Receptor 88.34% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.74% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.11% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.27% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 82.35% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.20% 91.07%

Plants that contains it

Top
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.
Amentotaxus formosana

Cross-Links

Top
PubChem 162930817
LOTUS LTS0206554
wikiData Q105178895