2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9ead1c32-9982-4496-89af-044a18b856cc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 2-[[6-hydroxy-1,4a,6-trimethyl-5-[3-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2(CCCC3(C2CCC(C3CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)O)(C)O)C)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2(CCCC3(C2CCC(C3CCC(C)(C=C)OC4C(C(C(C(O4)CO)O)O)O)(C)O)C)C)O)O)O
• InChI: InChI=1S/C32H56O12/c1-7-30(4,44-28-26(39)24(37)22(35)18(15-33)43-28)13-9-20-31(5)12-8-11-29(3,19(31)10-14-32(20,6)40)16-41-27-25(38)23(36)21(34)17(2)42-27/h7,17-28,33-40H,1,8-16H2,2-6H3
• InChI Key: RHBPRZNGOVTCFW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₆O₁₂
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.37717722 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 0.80

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	99.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.92%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.08%	91.49%
CHEMBL226	P30542	Adenosine A1 receptor	94.01%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	93.89%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	93.77%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.60%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	93.07%	97.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.38%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.49%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.32%	98.95%
CHEMBL233	P35372	Mu opioid receptor	89.06%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.86%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.32%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	88.19%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	87.06%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.50%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.77%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.14%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.81%	97.36%
CHEMBL3524	P56524	Histone deacetylase 4	84.58%	92.97%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.44%	100.00%
CHEMBL1977	P11473	Vitamin D receptor	83.77%	99.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.36%	89.05%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.94%	95.83%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.99%	97.47%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.50%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.01%	91.03%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.95%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.59%	100.00%

Plants that contains it

• Sticherus quadripartitus

Cross-Links

• PubChem: 162993006
• LOTUS: LTS0074889
• wikiData: Q105236258