Summary

IMPPAT Phytochemical identifier: IMPHY010406

Phytochemical name: Leucastrin B

Synonymous chemical names:
leucastrin b

External chemical identifiers:
CID:101412157, ZINC:ZINC000255195966

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Chemical structure information

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

InChI:
InChI=1S/C30H52O3/c1-19(2)22(31)12-18-30(8,33)21-11-16-28(6)20(21)9-10-24-27(5)15-14-25(32)26(3,4)23(27)13-17-29(24,28)7/h20-25,31-33H,1,9-18H2,2-8H3/t20-,21-,22-,23-,24-,25-,27-,28-,29-,30-/m0/s1

InChIKey:
AOXTVVMIAYODJX-ACCIQSHXSA-N

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

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Dammarane and Protostane triterpenoids

NP-Likeness score: 3.088

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Chemical structure download