Summary

IMPPAT Phytochemical identifier: IMPHY007779

Phytochemical name: Chinesin I

Synonymous chemical names:
chinesin i

External chemical identifiers:
CID:10411215, ZINC:ZINC000136672468

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Chemical structure information

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

InChI:
InChI=1S/C27H40O5/c1-9-17(6)22(28)21-23(29)19(14-20-18(16(4)5)11-13-27(20,8)32)24(30)26(7,25(21)31)12-10-15(2)3/h10,17-18,20,29-30,32H,4,9,11-14H2,1-3,5-8H3/t17-,18-,20-,26+,27+/m0/s1

InChIKey:
SEHZNEFMBPPMQP-WRXUSKHFSA-N

DeepSMILES:
CC[C@@H]C=O)C=CO)C=C[C@@]C6=O))C)CC=CC)C)))))O))C[C@H][C@@H]CC[C@@]5C)O))))C=C)C)))))))))C

Functional groups:
C=C(C)C, CC1=C(O)CC(=O)C(C(C)=O)=C1O, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(CC2CCCC2)=CC1

Scaffold Graph/Node level:
OC1CCC(CC2CCCC2)CC1

Scaffold Graph level:
CC1CCC(CC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Polyprenylated cyclic polyketides (Hop meroterpenoids)

NP-Likeness score: 2.297

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Chemical structure download