Summary

IMPPAT Phytochemical identifier: IMPHY012984

Phytochemical name: Bruceajavanin A

Synonymous chemical names:
bruceajavanin a

External chemical identifiers:
CID:10030889, ZINC:ZINC000070457482

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@H]3[C@]1(C)C1=CC[C@H]([C@]1(C)CC3)[C@@H]1C[C@@H](O[C@@H]1OC(=O)C)[C@@H]1OC1(C)C)(C)C=CC(=O)C2(C)C

InChI:
InChI=1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1

InChIKey:
ZTCBOAIWPIKLEJ-DAMXAWHRSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@]5C)CC9)))[C@@H]C[C@@H]O[C@@H]5OC=O)C)))))[C@@H]OC3C)C)))))))))))))C)C=CC=O)C6C)C

Functional groups:
CC(=O)C=CC, CC(=O)OC, CC(=O)O[C@H](C)OC, CC1(C)O[C@H]1C, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)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: Apotirucallane triterpenoids, Limonoids

NP-Likeness score: 3.299

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Chemical structure download