(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: eeb544ad-ec69-4470-b610-21b0b055bb7f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O
• InChI: InChI=1S/C40H64O11/c1-35(2)14-16-40(34(46)47)17-15-38(6)21(22(40)18-35)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-39(26,38)7)50-33-31(29(44)24(42)20-49-33)51-32-30(45)28(43)23(41)19-48-32/h8,22-33,41-45H,9-20H2,1-7H3,(H,46,47)/t22-,23-,24+,25+,26-,27+,28+,29+,30-,31-,32+,33+,37+,38-,39-,40+/m1/s1
• InChI Key: NIOBQZWSLRPLTA-SJBHKMHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₄O₁₁
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.44486285 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: 4.40

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	94.22%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.98%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.21%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.74%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.63%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.30%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.32%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.93%	95.89%
CHEMBL5028	O14672	ADAM10	82.33%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.23%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.42%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.84%	100.00%

Plants that contains it

• Clematis chinensis

Cross-Links

• PubChem: 162931057
• LOTUS: LTS0214382
• wikiData: Q105179919