(3S,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3,7-dicarboxylic acid

Details

• Internal ID: 71ef49a7-f824-45a3-a9da-4a89d4bc39ab
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: (3S,4aR,6aR,7R,10aS,10bR)-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-3,7-dicarboxylic acid
• InChI: InChI=1S/C19H30O5/c1-16-8-5-9-17(2,14(20)21)12(16)6-10-18(3)13(16)7-11-19(4,24-18)15(22)23/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,23)/t12-,13-,16+,17-,18-,19+/m1/s1
• InChI Key: AFCHCPCDNUGZTB-SDAKGLNRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.20932405 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.40

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	91.75%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.38%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	91.24%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.17%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.13%	95.58%
CHEMBL237	P41145	Kappa opioid receptor	82.06%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.25%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.23%	93.04%

Plants that contains it

• Salvia palaestina

Cross-Links

• PubChem: 163194740
• LOTUS: LTS0076289
• wikiData: Q105124367