(4aS,6aR,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: b72ea67e-0bba-46b2-a231-b1fbb655dd1c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (4aS,6aR,6bR,8aR,10S,12aR,14bS)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CCC5=C(C4(CCC3C2(C)C)C)CCC6(C5CC(CC6)(C)C)C(=O)O)C)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CCC5=C([C@@]4(CC[C@H]3C2(C)C)C)CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O)C)O)O)O
• InChI: InChI=1S/C35H56O7/c1-19-26(36)27(37)28(38)29(41-19)42-25-12-14-34(7)23(32(25,4)5)11-13-33(6)21-10-15-35(30(39)40)17-16-31(2,3)18-22(35)20(21)8-9-24(33)34/h19,22-29,36-38H,8-18H2,1-7H3,(H,39,40)/t19-,22+,23+,24+,25+,26-,27+,28-,29+,33+,34+,35-/m1/s1
• InChI Key: OFFCNBAVUQWPCF-GTEMOUHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₇
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.40260412 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 5.60

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.66%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.34%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	82.34%	90.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.30%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.12%	100.00%
CHEMBL5028	O14672	ADAM10	80.35%	97.50%

Plants that contains it

• Mitragyna inermis

Cross-Links

• PubChem: 14779682
• LOTUS: LTS0064468
• wikiData: Q105190953