Abiesadine I

Details

• Internal ID: fe3385a5-2208-4a47-a32b-4712dd63f12e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
• SMILES (Canonical): CC1(CCCC2(C1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O
• SMILES (Isomeric): C[C@]1(CCC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)(C)O)C)COC(=O)CCC(=O)O
• InChI: InChI=1S/C24H34O5/c1-22(2,28)17-7-8-18-16(14-17)6-9-19-23(3,12-5-13-24(18,19)4)15-29-21(27)11-10-20(25)26/h7-8,14,19,28H,5-6,9-13,15H2,1-4H3,(H,25,26)/t19-,23-,24+/m0/s1
• InChI Key: POEUPUDPIRTZJS-WDJPJFJCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 4.20

Synonyms

• 1210347-50-4
• 4-[[(1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
• CHEMBL604041
• AKOS032948174
• FS-10236

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	98.04%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.07%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.35%	96.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.18%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.79%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.36%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.99%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.67%	94.45%
CHEMBL5028	O14672	ADAM10	84.43%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.26%	97.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.82%	94.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.82%	94.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.77%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.38%	94.62%

Plants that contains it

• Abies forrestii var. georgei
• Pinus yunnanensis

Cross-Links

• PubChem: 46230076
• LOTUS: LTS0191053
• wikiData: Q105212363