Summary

IMPPAT Phytochemical identifier: IMPHY004234

Phytochemical name: Neochlorogenin

Synonymous chemical names:
neochlorogenin

External chemical identifiers:
CID:12303066, ZINC:ZINC000118922643

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Chemical structure information

SMILES:
C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1C[C@H](O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H44O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24-,25+,26-,27+/m0/s1

InChIKey:
PZNPHSFXILSZTM-UNARIRTPSA-N

DeepSMILES:
C[C@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]C[C@H]O)[C@@H][C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C

Functional groups:
CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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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: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.21

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Chemical structure download