Summary

IMPPAT Phytochemical identifier: IMPHY008795

Phytochemical name: Pulchelloid C

Synonymous chemical names:
pulchelloid c

External chemical identifiers:
CID:101652303, ZINC:ZINC000169642245

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1C[C@@H]([C@@H]2[C@]1(C)[C@@H](O)[C@H]1[C@H](C[C@H]2C)OC(=O)C1=C)O)/C

InChI:
InChI=1S/C20H28O6/c1-6-9(2)18(23)26-14-8-12(21)16-10(3)7-13-15(11(4)19(24)25-13)17(22)20(14,16)5/h6,10,12-17,21-22H,4,7-8H2,1-3,5H3/b9-6-/t10-,12+,13+,14-,15-,16-,17+,20-/m1/s1

InChIKey:
WUMRXBPDXGXSJC-ZZRWZUCJSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]C[C@@H][C@@H][C@]5C)[C@@H]O)[C@H][C@H]C[C@H]7C)))OC=O)C5=C)))))))))O))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCCC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCCC3CC21

Scaffold Graph level:
CC1CC2CCC3CCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.685

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Chemical structure download