(1S,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid

Details

• Internal ID: a3273106-805e-4d0b-9e00-a9f3d76603e0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC(=C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)O)C
• SMILES (Isomeric): CC(=C)C1=CC2=C(CC1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C
• InChI: InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,17H,1,5-11H2,2-4H3,(H,21,22)/t17-,19-,20+/m1/s1
• InChI Key: WNBPGFDYVSHZNY-RLLQIKCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.80

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
CHEMBL4040	P28482	MAP kinase ERK2	99.87%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.30%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.45%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.15%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.68%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.04%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.23%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.18%	99.23%

Plants that contains it

• Illicium angustisepalum

Cross-Links

• PubChem: 10661972
• LOTUS: LTS0084108
• wikiData: Q105308979