15-Hydroxy-6-en-dehydroabietic acid

Details

• Internal ID: 29912646-26ef-46dd-9433-f19841c778ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1C=CC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
• SMILES (Isomeric): C[C@]12CCC[C@@]([C@@H]1C=CC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
• InChI: InChI=1S/C20H26O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h6-9,12,16,23H,5,10-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
• InChI Key: AXDUSIRSMKTCSD-NSISKUIASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.90

Synonyms

• DTXSID801292242
• 15-Hydroxy-6-en-dehydroabietic acid
• 1186042-10-3

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.51%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.07%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.51%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.15%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.73%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.21%	100.00%

Plants that contains it

• Ferula assa-foetida

Cross-Links

• PubChem: 44479216
• LOTUS: LTS0198293
• wikiData: Q104920470