Summary

IMPPAT Phytochemical identifier: IMPHY002786

Phytochemical name: Acacigenin B

Synonymous chemical names:
acacigenin b

External chemical identifiers:
CID:101316870

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Chemical structure information

SMILES:
C/C=C/1COC(C1)/C=C(/C(=O)O[C@H]1C[C@]2(C(=O)O)[C@H](O)C[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CC[C@@H](C3(C)C)O)[C@@H]2CC1(C)C)C)C

InChI:
InChI=1S/C40H60O7/c1-10-24-18-25(46-22-24)17-23(2)33(43)47-32-21-40(34(44)45)27(19-35(32,3)4)26-11-12-29-37(7)15-14-30(41)36(5,6)28(37)13-16-38(29,8)39(26,9)20-31(40)42/h10-11,17,25,27-32,41-42H,12-16,18-22H2,1-9H3,(H,44,45)/b23-17+,24-10-/t25?,27-,28-,29+,30-,31+,32-,37-,38+,39+,40+/m0/s1

InChIKey:
IXVNNLCMQASQBL-ZNGROYSQSA-N

DeepSMILES:
C/C=CCOCC5)/C=C/C=O)O[C@H]C[C@]C=O)O))[C@H]O)C[C@@]C=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))[C@@H]6CC%10C)C)))))C)))))))))C

Functional groups:
C/C=C(/C)C, C/C=C(C)C(=O)OC, CC(=O)O, CC=C(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1COC(C=CC(=O)OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC3C2)C1

Scaffold Graph/Node level:
CC1COC(CCC(O)OC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1

Scaffold Graph level:
CC1CCC(CCC(C)CC2CCC3C(CCC4C3CCC3C5CCCCC5CCC34)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.324

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Chemical structure download