2-[(4S,4aR,8R,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one

Details

• Internal ID: 1c19c53c-ea59-43e0-8bbb-4d755cab80cf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(4S,4aR,8R,8aR)-4-[[(1R,3S,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-8-hydroxy-3-methyl-7-oxo-1,4,8,8a-tetrahydronaphthalen-4a-yl]-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1=CCC2C(C(=O)C=CC2(C1CC3C(=C)C(CC4C3(CCCC4(C)C)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
• SMILES (Isomeric): CC1=CC[C@H]2[C@H](C(=O)C=C[C@]2([C@H]1C[C@H]3C(=C)[C@H](C[C@@H]4[C@@]3(CCCC4(C)C)C)O)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O
• InChI: InChI=1S/C35H42O7/c1-18-7-8-21-32(41)24(37)9-12-35(21,30-17-27(40)31-26(39)13-20(36)14-28(31)42-30)22(18)15-23-19(2)25(38)16-29-33(3,4)10-6-11-34(23,29)5/h7,9,12-14,17,21-23,25,29,32,36,38-39,41H,2,6,8,10-11,15-16H2,1,3-5H3/t21-,22-,23-,25-,29-,32+,34+,35-/m0/s1
• InChI Key: NNBNXABSIDFNHX-CMNZHGOPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₂O₇
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.29305367 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.90

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	98.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.86%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.37%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.32%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.44%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.21%	93.99%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.17%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.97%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.25%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.78%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.77%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	89.21%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.88%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.04%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	85.95%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.92%	96.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.69%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL3194	P02766	Transthyretin	82.39%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.99%	96.61%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.99%	96.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.73%	93.04%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.24%	91.07%

Plants that contains it

• Dichrostachys cinerea

Cross-Links

• PubChem: 162903105
• LOTUS: LTS0073135
• wikiData: Q105182045