Methyl 3,4-dihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate

Details

• Internal ID: a7777e2f-892a-49a5-91e0-be8d577d82a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 3,4-dihydroxy-6-(2-hydroxy-6-methyl-4-oxohept-5-en-2-yl)-1,1,3a,8a,8b-pentamethyl-2-oxo-3b,4,5,5a,6,7,8,9,10,10a-decahydroindeno[6,7-e]indene-3-carboxylate
• SMILES (Canonical): CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C
• SMILES (Isomeric): CC(=CC(=O)CC(C)(C1CCC2(C1CC(C3C2(CCC4C3(C(C(=O)C4(C)C)(C(=O)OC)O)C)C)O)C)O)C
• InChI: InChI=1S/C31H48O7/c1-17(2)14-18(32)16-29(7,36)19-10-12-27(5)20(19)15-21(33)23-28(27,6)13-11-22-26(3,4)24(34)31(37,25(35)38-9)30(22,23)8/h14,19-23,33,36-37H,10-13,15-16H2,1-9H3
• InChI Key: OOCMSYOXAFXUFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₇
• Molecular Weight: 532.70 g/mol
• Exact Mass: 532.34000387 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 4.70

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	99.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.44%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.12%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.93%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.10%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.42%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.30%	82.69%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.44%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.73%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	86.96%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.02%	90.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.78%	94.23%
CHEMBL5028	O14672	ADAM10	84.68%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.43%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.69%	97.28%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.84%	86.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.29%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.11%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.93%	91.03%
CHEMBL1902	P62942	FK506-binding protein 1A	80.41%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.10%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.09%	94.75%

Plants that contains it

• Viburnum dilatatum

Cross-Links

• PubChem: 162941012
• LOTUS: LTS0226572
• wikiData: Q105195300