(1S,6S)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo[f]isochromene-7,8-diol

Details

• Internal ID: b3ada24d-59f4-4489-aa13-f560b2aacad7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,6S)-1,4,4,6,9-pentamethyl-1,2,5,6-tetrahydrobenzo[f]isochromene-7,8-diol
• InChI: InChI=1S/C18H24O3/c1-9-7-13-14(11(3)8-21-18(13,4)5)12-6-10(2)16(19)17(20)15(9)12/h6,9,11,19-20H,7-8H2,1-5H3/t9-,11+/m0/s1
• InChI Key: YOBSVKZWAVNACF-GXSJLCMTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₃
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.17254462 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.70

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	99.01%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.70%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.64%	92.94%
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.64%	86.33%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.36%	85.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.67%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.51%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.41%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.40%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.25%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.10%	90.71%

Plants that contains it

• Thespesia populnea

Cross-Links

• PubChem: 163034169
• LOTUS: LTS0240292
• wikiData: Q105351232