(1R,4aR,4bR,7R,10aR)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Details

• Internal ID: 73570ab9-d563-43d9-9505-4d176d2f2960
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR,4bR,7R,10aR)-7-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CC(=O)C3=CC(CCC23)(C(C)(C)O)O)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1CC(=O)C3=C[C@](CC[C@H]23)(C(C)(C)O)O)(C)C(=O)O
• InChI: InChI=1S/C20H30O5/c1-17(2,24)20(25)9-6-13-12(11-20)14(21)10-15-18(13,3)7-5-8-19(15,4)16(22)23/h11,13,15,24-25H,5-10H2,1-4H3,(H,22,23)/t13-,15+,18+,19+,20+/m0/s1
• InChI Key: LJGDAAVEUMVPOP-CWYSQHEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 1.70

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.35%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.91%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	90.98%	83.82%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.82%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	88.30%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.84%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.74%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.10%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.50%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%

Plants that contains it

• Pinus koraiensis

Cross-Links

• PubChem: 162898979
• LOTUS: LTS0033952
• wikiData: Q105152560