(1S,4S,9R,12S,13R,16R,17R)-17-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

Details

• Internal ID: 9cc55ff0-a6ae-41e6-a649-4160b681aaf7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,4S,9R,12S,13R,16R,17R)-17-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)O3)C1CCC45C2CCC(C4)C(C5)(CO)OC6C(C(C(C(O6)COC7C(C(CO7)(CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@]12CC[C@@H]3C(=CC(=O)O3)[C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@](CO7)(CO)O)O)O)O)O
• InChI: InChI=1S/C31H46O13/c1-28-6-5-18-16(8-21(34)42-18)17(28)4-7-29-9-15(2-3-20(28)29)31(11-29,13-33)44-26-24(37)23(36)22(35)19(43-26)10-40-27-25(38)30(39,12-32)14-41-27/h8,15,17-20,22-27,32-33,35-39H,2-7,9-14H2,1H3/t15-,17-,18-,19-,20+,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+/m1/s1
• InChI Key: IRNYTXGZROFQNV-AKPRCOCFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₁₃
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.29384152 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: -1.20

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	98.24%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.40%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.94%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.34%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.26%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.91%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.89%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.79%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.26%	94.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.04%	90.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.55%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.48%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	85.25%	94.75%
CHEMBL5957	P21589	5'-nucleotidase	84.55%	97.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.22%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	83.21%	93.18%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.77%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.73%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	82.54%	92.50%
CHEMBL2581	P07339	Cathepsin D	81.54%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.44%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.37%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.26%	97.25%
CHEMBL4530	P00488	Coagulation factor XIII	80.30%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%

Plants that contains it

• Diplospora dubia

Cross-Links

• PubChem: 20056361
• LOTUS: LTS0041801
• wikiData: Q105118987