Summary

IMPPAT Phytochemical identifier: IMPHY013313

Phytochemical name: Rubiprasin A

Synonymous chemical names:
rubiprasin a

External chemical identifiers:
CID:21594201, ZINC:ZINC000095914925

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Chemical structure information

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

InChI:
InChI=1S/C32H52O5/c1-19(33)37-25-11-12-29(7)20(27(25,4)5)10-13-30(8)21(29)16-23(34)32(36)22-17-26(2,3)14-15-28(22,6)18-24(35)31(30,32)9/h20-22,24-25,35-36H,10-18H2,1-9H3/t20-,21+,22+,24-,25-,28+,29-,30+,31-,32+/m0/s1

InChIKey:
KHSRLAHIQUDPFJ-VWPWYMCRSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C2CCC3CCCCC3C12

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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: 2.929

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Chemical structure download