[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 59cc91d2-72d5-426b-9212-dbe83394ba22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(COC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(=C)CC8)C(=O)OC9C(C(C(C(O9)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)OC1C(C(C(C(O1)CO)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C64H102O30/c1-24-11-16-64(59(82)94-56-48(80)44(76)40(72)32(89-56)23-84-53-45(77)42(74)38(70)30(20-65)87-53)18-17-62(7)27(28(64)19-24)9-10-34-61(6)14-13-35(60(4,5)33(61)12-15-63(34,62)8)90-58-52(50(29(67)22-83-58)91-55-47(79)43(75)39(71)31(21-66)88-55)93-57-49(81)51(37(69)26(3)86-57)92-54-46(78)41(73)36(68)25(2)85-54/h9,25-26,28-58,65-81H,1,10-23H2,2-8H3
• InChI Key: XFHYYSLBSVCBPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₃₀
• Molecular Weight: 1351.50 g/mol
• Exact Mass: 1350.64559183 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -3.10

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.78%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.23%	97.36%
CHEMBL233	P35372	Mu opioid receptor	89.16%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.85%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.73%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	87.80%	98.10%
CHEMBL5028	O14672	ADAM10	86.15%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.12%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.16%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.67%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.08%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.25%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.91%	94.33%

Plants that contains it

• Guaiacum officinale

Cross-Links

• PubChem: 14355489
• LOTUS: LTS0138182
• wikiData: Q105327047