6a-[[3-[(4a-Carboxy-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-6a-yl)methoxycarbonyl]-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: 74a62e9e-199b-421d-a1b9-66ba1530941c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6a-[[3-[(4a-carboxy-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-6a-yl)methoxycarbonyl]-1-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-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)O)C)C)C2C1)COC(=O)C6C(C7=C(C=CC(=C7O)O)C=C6C(=O)OCC89CCC1(CCC(CC1C8=CCC1C9(CCC2C1(CCC(C2(C)C)O)C)C)(C)C)C(=O)O)C1=CC(=C(C=C1)O)O)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)COC(=O)C6C(C7=C(C=CC(=C7O)O)C=C6C(=O)OCC89CCC1(CCC(CC1C8=CCC1C9(CCC2C1(CCC(C2(C)C)O)C)C)(C)C)C(=O)O)C1=CC(=C(C=C1)O)O)C(=O)O)C
• InChI: InChI=1S/C78H106O14/c1-67(2)29-31-75(65(87)88)33-35-77(46(48(75)39-67)15-19-55-71(9)25-23-57(82)69(5,6)53(71)21-27-73(55,77)11)41-91-63(85)45-37-43-14-18-51(80)62(84)60(43)59(44-13-17-50(79)52(81)38-44)61(45)64(86)92-42-78-36-34-76(66(89)90)32-30-68(3,4)40-49(76)47(78)16-20-56-72(10)26-24-58(83)70(7,8)54(72)22-28-74(56,78)12/h13-18,37-38,48-49,53-59,61,79-84H,19-36,39-42H2,1-12H3,(H,87,88)(H,89,90)
• InChI Key: GBYSCIRCSDUHFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₀₆O₁₄
• Molecular Weight: 1267.70 g/mol
• Exact Mass: 1266.75825805 g/mol
• Topological Polar Surface Area (TPSA): 249.00 Ų
• XlogP: 15.30

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	99.51%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.28%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.44%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.52%	96.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.86%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	90.87%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.56%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	88.96%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.65%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.79%	95.93%
CHEMBL5028	O14672	ADAM10	83.26%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.08%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.74%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.33%	82.69%

Plants that contains it

• Rhoiptelea chiliantha

Cross-Links

• PubChem: 162912675
• LOTUS: LTS0067916
• wikiData: Q105006158