(2S,3R,4S,5R,6R)-2-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 1cc74b25-44ce-4332-a96a-0671fe4a3421
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)(CCC2C3(CCCC(C3CCC2(C)O)(C)C)C)C=C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@@]2(C)O)(C)C)C)C=C)O)O)O
• InChI: InChI=1S/C26H46O6/c1-8-24(5,32-22-21(29)20(28)19(27)16(2)31-22)14-10-18-25(6)13-9-12-23(3,4)17(25)11-15-26(18,7)30/h8,16-22,27-30H,1,9-15H2,2-7H3/t16-,17+,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
• InChI Key: QIFUWGZVLWAGTD-BICFHPTJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆O₆
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.32943918 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 3.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.46%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL325	Q13547	Histone deacetylase 1	92.55%	95.92%
CHEMBL1951	P21397	Monoamine oxidase A	91.88%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.50%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.71%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	87.60%	94.75%
CHEMBL233	P35372	Mu opioid receptor	87.36%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.22%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.93%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.76%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.49%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.38%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.72%	91.03%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.71%	97.31%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.48%	97.36%
CHEMBL206	P03372	Estrogen receptor alpha	83.67%	97.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.65%	95.50%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.23%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.70%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	81.62%	95.38%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.00%	89.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.87%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.52%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.11%	97.47%

Plants that contains it

• Aster spathulifolius

Cross-Links

• PubChem: 11619408
• LOTUS: LTS0186223
• wikiData: Q105221349