3beta-O-cis-caffeoylbetulinic acid (Q27139002)

CHEBI:70670 (English)

(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

7 October 2016

stereoisomer of

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

3beta-O-trans-caffeoylbetulinic acid

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₉H₅₄O₆

1 reference

CHEBI:70670 (English)

7 October 2016

canonical SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C(=O)O

1 reference

CHEBI:70670 (English)

7 October 2016

isomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)O)C)C(=O)O

1 reference

Lignans and Triterpenes from the Bark ofDurio carinatusandDurio oxleyanus

CHEBI:70670 (English)

7 October 2016

2 references

stated in

Lignans and Triterpenes from the Bark ofDurio carinatusandDurio oxleyanus

Berberis koreana

1 reference

stated in

Bioactivity-guided isolation of cytotoxic triterpenoids from the trunk of Berberis koreana

Identifiers

InChI

InChI=1S/C39H54O6/c1-23(2)25-14-19-39(34(43)44)21-20-37(6)26(33(25)39)10-12-30-36(5)17-16-31(35(3,4)29(36)15-18-38(30,37)7)45-32(42)13-9-24-8-11-27(40)28(41)22-24/h8-9,11,13,22,25-26,29-31,33,40-41H,1,10,12,14-21H2,2-7H3,(H,43,44)/b13-9-/t25-,26+,29-,30+,31-,33+,36-,37+,38+,39-/m0/s1

1 reference

CHEBI:70670 (English)

MNUNUJQYFJZRHQ-MDQHOGMVSA-N

7 October 2016

InChIKey

2 references

CHEBI:70670 (English)

7 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3beta)-3-{[(2Z)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid (English)

7 October 2016

1 reference

CHEBI:70670 (English)

7 October 2016

ChEBI ID

70670

mapping relation type

1 reference

3beta-O-cis-caffeoylbetulinic acid (English)

7 October 2016

1 reference