(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one

Details

• Internal ID: f9ece195-e736-44c4-9a41-9d2d153a0832
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
• SMILES (Canonical): CC1C(=O)OC2C1(CCC3(C2=C(C(CC3)O)C)C)O
• SMILES (Isomeric): C[C@H]1C(=O)O[C@H]2[C@]1(CC[C@@]3(C2=C([C@@H](CC3)O)C)C)O
• InChI: InChI=1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10+,12+,14+,15+/m0/s1
• InChI Key: NVXJDQXVTHYURW-AGFYPYCWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.50

Synonyms

• (3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-3a,4,5,5a,6,7,8,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
• 936623-82-4

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.42%	96.38%
CHEMBL2581	P07339	Cathepsin D	83.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.33%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.31%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.15%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.13%	86.33%

Plants that contains it

• Sphaeranthus indicus

Cross-Links

• PubChem: 138394739
• LOTUS: LTS0038659
• wikiData: Q81983370