Summary

IMPPAT Phytochemical identifier: IMPHY002610

Phytochemical name: Castanopsone

Synonymous chemical names:
castanopsone

External chemical identifiers:
CID:14194115, ZINC:ZINC000034245793

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Chemical structure information

SMILES:
O[C@H]1CC(=O)[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C

InChI:
InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1

InChIKey:
LZPGYZAPTONPJS-YEGDJMBSSA-N

DeepSMILES:
O[C@H]CC=O)[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12

Scaffold Graph/Node level:
OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

Scaffold Graph level:
CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12

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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: Oleanane triterpenoids

NP-Likeness score: 3.166

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Chemical structure download