15-Hydroxyferruginol

Details

• Internal ID: 258073fc-8386-4ca6-ae28-342448875ad5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS)-2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• SMILES (Canonical): CC1(CCCC2(C1CCC3=CC(=C(C=C32)O)C(C)(C)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CCC3=CC(=C(C=C23)O)C(C)(C)O)(C)C
• InChI: InChI=1S/C20H30O2/c1-18(2)9-6-10-20(5)14-12-16(21)15(19(3,4)22)11-13(14)7-8-17(18)20/h11-12,17,21-22H,6-10H2,1-5H3/t17-,20+/m0/s1
• InChI Key: QGCYTPYLLIAKGA-FXAWDEMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.80

Synonyms

• 76235-93-3
• (4bS,8aS)-2-(2-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
• AKOS040734394
• FS-7671

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	99.20%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.40%	91.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.24%	97.25%
CHEMBL233	P35372	Mu opioid receptor	95.15%	97.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.12%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	92.05%	91.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.14%	93.99%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.60%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.11%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	88.92%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.21%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.82%	93.04%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.62%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	84.00%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.63%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.53%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.98%	97.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.14%	90.24%
CHEMBL237	P41145	Kappa opioid receptor	80.08%	98.10%

Plants that contains it

• Chamaecyparis pisifera

Cross-Links

• PubChem: 24770303
• LOTUS: LTS0218412
• wikiData: Q105219942