(2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 12013ecf-fd85-4fef-a789-0c00bc933dd4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,3R,4S,5S)-2-[[(1R,2R,4aS,8aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCCC2(C1CCC(C2CCC(=CCO)CO)(C)OC3C(C(C(CO3)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC/C(=C/CO)/CO)(C)O[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)(C)C
• InChI: InChI=1S/C25H44O7/c1-23(2)10-5-11-24(3)18(23)8-12-25(4,19(24)7-6-16(14-27)9-13-26)32-22-21(30)20(29)17(28)15-31-22/h9,17-22,26-30H,5-8,10-15H2,1-4H3/b16-9-/t17-,18-,19+,20-,21+,22-,24-,25+/m0/s1
• InChI Key: IFSVQOPBRCXMSV-CMXVREATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄O₇
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.30870374 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 2.30

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	97.72%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.37%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	96.23%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.67%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.55%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	87.51%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.34%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.36%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	86.13%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.84%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.48%	92.62%
CHEMBL2581	P07339	Cathepsin D	81.28%	98.95%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.99%	99.18%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.12%	91.07%

Plants that contains it

• Eschenbachia blinii

Cross-Links

• PubChem: 14633113
• LOTUS: LTS0206116
• wikiData: Q105112359