Summary

IMPPAT Phytochemical identifier: IMPHY008660

Phytochemical name: Proceranolide

Synonymous chemical names:
proceranolide

External chemical identifiers:
CID:23258999, ChEMBL:CHEMBL1081393, ChEBI:68099, ZINC:ZINC000049792590

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@]2(C)[C@H]3CC[C@@]4(C(=C3C[C@H](C2=O)[C@H](C1(C)C)O)CC(=O)O[C@H]4c1cocc1)C

InChI:
InChI=1S/C27H34O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,22,24,30H,6,8,10-12H2,1-5H3/t16-,17-,19-,22+,24-,26+,27+/m0/s1

InChIKey:
WAIKPAHSFOBDTD-OLJNMEOCSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)[C@H]CC[C@@]C=C6C[C@H]C%10=O))[C@H]C%12C)C))O)))))CC=O)O[C@H]6ccocc5))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=C3CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2C3CC4CCCC(C4O)C3CCC2C(C2CCOC2)O1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C4CCCC(CC3C2C1)C4C

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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: Limonoids

NP-Likeness score: 2.993

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Chemical structure download