Summary

IMPPAT Phytochemical identifier: IMPHY002262

Phytochemical name: Leucastrin A

Synonymous chemical names:
leucastrin a

External chemical identifiers:
CID:101412156, ZINC:ZINC000255200703

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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)C

InChI:
InChI=1S/C31H54O2/c1-20(2)21(3)12-19-31(9,33)23-13-17-29(7)22(23)10-11-25-28(6)16-15-26(32)27(4,5)24(28)14-18-30(25,29)8/h21-26,32-33H,1,10-19H2,2-9H3/t21-,22-,23-,24-,25-,26-,28-,29-,30-,31-/m0/s1

InChIKey:
BPDZJMCTHRVRNC-UFBXBFJDSA-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))))C

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: 2.894

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Chemical structure download