Summary

IMPPAT Phytochemical identifier: IMPHY006855

Phytochemical name: Nimbolidin B

Synonymous chemical names:
nimbolidin b

External chemical identifiers:
CID:12874819, ZINC:ZINC000255260119

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@H]([C@@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C)c1ccoc1)OC(=O)/C(=C/C)/C)OC3)C)OC(=O)C

InChI:
InChI=1S/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(7,18-46-32)28(48-22(5)40)16-29(49-23(6)41)37(33,8)27(15-30(42)44-10)38(34,9)31-20(3)25(24-12-13-45-17-24)14-26(31)47-21(4)39/h11-13,17,25-29,32-34H,14-16,18H2,1-10H3/b19-11+/t25-,26+,27-,28-,29+,32-,33+,34-,36-,37+,38-/m1/s1

InChIKey:
PWNMHYCRLXJKMN-QRBAKXOVSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)[C@@H]OC=O)C)))C[C@H][C@@][C@@H]6[C@H][C@H][C@@]%10C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5)))))))))OC=O)/C=C/C))/C)))))OC5))))C))OC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(C2CC3CCCC4COC(C2)C43)CCC1c1ccoc1

Scaffold Graph/Node level:
C1CC2COC3CC(C4CCC(C5CCOC5)C4)CC(C1)C23

Scaffold Graph level:
C1CCC(C2CCC(C3CC4CCCC5CCC(C3)C54)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: Limonoids

NP-Likeness score: 2.773

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Chemical structure download