Summary

IMPPAT Phytochemical identifier: IMPHY002317

Phytochemical name: (1R,6S,10R,11R,14S,16R,19R,20S,21S,24S)-14,24-dihydroxy-4,4,11,15,15,19,20-heptamethyl-22-oxahexacyclo[19.2.1.01,6.07,20.010,19.011,16]tetracos-7-en-23-one

Synonymous chemical names:
proceragenin

External chemical identifiers:
CID:101281384, ZINC:ZINC000238757860

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)[C@@H]1OC(=O)[C@]3([C@H]2CC(C)(C)CC3)[C@@H]1O)C)C

InChI:
InChI=1S/C30H46O4/c1-25(2)14-15-30-18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)23(22(30)32)34-24(30)33/h8,18-23,31-32H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23+,27-,28+,29-,30+/m0/s1

InChIKey:
ZENMLZKPKNWPKF-MBJJXVARSA-N

DeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)[C@@H]OC=O)[C@][C@H]7CCC)C)CC6)))))[C@@H]5O)))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC13CCCCC3C1=CCC3C4CCCCC4CCC3C12

Scaffold Graph/Node level:
OC1OC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21

Scaffold Graph level:
CC1CC2CC13CCCCC3C1CCC3C4CCCCC4CCC3C21

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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: 3.266

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Chemical structure download