3,4a,5-Trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol

Details

• Internal ID: 28c53a67-ed28-4048-a1a2-6f0829a9548c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4,8a-diol
• SMILES (Canonical): CC1CCCC2(C1(C(C3=C(C2)OC=C3C)O)C)O
• SMILES (Isomeric): CC1CCCC2(C1(C(C3=C(C2)OC=C3C)O)C)O
• InChI: InChI=1S/C15H22O3/c1-9-8-18-11-7-15(17)6-4-5-10(2)14(15,3)13(16)12(9)11/h8,10,13,16-17H,4-7H2,1-3H3
• InChI Key: NEEFWFDZIRSXDP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 2.20

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	95.91%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.14%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.67%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.52%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.78%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.57%	89.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.08%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.81%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%

Plants that contains it

• Ligularia kanaitzensis
• Ligularia lamarum
• Ligularia subspicata
• Ligularia virgaurea
• Maesa lanceolata

Cross-Links

• PubChem: 78384931
• LOTUS: LTS0175002
• wikiData: Q104940757