(2R,3R,4R,5S,6R)-2-[[(14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol

Details

• Internal ID: 3396d748-9ce8-4434-ae4c-9d32267b12fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[[(14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
• SMILES (Canonical): CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)COC5C(C(C(C(O5)CO)OC)O)O
• SMILES (Isomeric): CC1(CCCC2(C1CCC34C2CCC(C3)[C@](C4)(CO)O)C)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OC)O)O
• InChI: InChI=1S/C27H46O8/c1-24(15-34-23-21(31)20(30)22(33-3)17(12-28)35-23)8-4-9-25(2)18(24)7-10-26-11-16(5-6-19(25)26)27(32,13-26)14-29/h16-23,28-32H,4-15H2,1-3H3/t16?,17-,18?,19?,20-,21-,22-,23-,24?,25?,26?,27+/m1/s1
• InChI Key: VKJDYXCAVKUJHY-CJKPYVLXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₈
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.31926842 g/mol
• Topological Polar Surface Area (TPSA): 129.00 Ų
• XlogP: 1.90

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	97.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.27%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.57%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.88%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	92.20%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.29%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.61%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.81%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	88.23%	98.10%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.48%	96.21%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.67%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	85.09%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.19%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.60%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.55%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.32%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.03%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	83.03%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.98%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.53%	97.14%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.50%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.29%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.13%	96.38%

Plants that contains it

• Dalbergia odorifera
• Microlepia marginata

Cross-Links

• PubChem: 11968771
• NPASS: NPC117584
• LOTUS: LTS0101657
• wikiData: Q105287798