Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004987

Phytochemical name: Bruceajavanin B

Synonymous chemical names:
bruceajavanin b

External chemical identifiers:
CID:CID_121513841

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Chemical structure information

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

InChI:
InChI=1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1

InChIKey:
OTQGYKHVZJRPCB-XOTPFMGDSA-N

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

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

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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: 3.477

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Chemical structure download