(1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol

Details

• Internal ID: cd270f8e-2fe2-4fbb-80e9-b4d3e8f849f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,3S,5S,5aS,7S,9R,9aS,9bR)-1,3-dimethoxy-7,9a-dimethyl-6-methylidene-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-5,9-diol
• InChI: InChI=1S/C17H26O5/c1-8-6-12(19)17(3)13(9(8)2)11(18)7-10-14(17)16(21-5)22-15(10)20-4/h7-8,11-16,18-19H,2,6H2,1,3-5H3/t8-,11-,12+,13+,14+,15-,16+,17-/m0/s1
• InChI Key: KFRZYNUEUBAILG-UQHHHJTPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.53%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.22%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.96%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	82.62%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	82.18%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.44%	94.00%

Plants that contains it

• Pseudowintera axillaris

Cross-Links

• PubChem: 11522458
• LOTUS: LTS0191837
• wikiData: Q105140536