3-Methyl-8-methylidene-5-propan-2-yl-1,2,4a,5,6,7-hexahydronaphthalene-2,7,8a-triol

Details

• Internal ID: 62b30bf3-857d-4ab8-8513-a63d14e097bc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 3-methyl-8-methylidene-5-propan-2-yl-1,2,4a,5,6,7-hexahydronaphthalene-2,7,8a-triol
• SMILES (Canonical): CC1=CC2C(CC(C(=C)C2(CC1O)O)O)C(C)C
• SMILES (Isomeric): CC1=CC2C(CC(C(=C)C2(CC1O)O)O)C(C)C
• InChI: InChI=1S/C15H24O3/c1-8(2)11-6-13(16)10(4)15(18)7-14(17)9(3)5-12(11)15/h5,8,11-14,16-18H,4,6-7H2,1-3H3
• InChI Key: WXNQMZLZSJGARZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.60

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.11%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.37%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.25%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.21%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.68%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.94%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.69%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%

Plants that contains it

• Helichrysum dasyanthum

Cross-Links

• PubChem: 14282654
• LOTUS: LTS0083233
• wikiData: Q105314782