Summary

IMPPAT Phytochemical identifier: IMPHY007842

Phytochemical name: Matricin

Synonymous chemical names:
1-hydroxy-6-acetoxyguaia-2,4(10)-dien-8,12-olide (matricine), matricin

External chemical identifiers:
CID:92265, ChEMBL:CHEMBL497441, ChEBI:6699, ZINC:ZINC000004098143, FDASRS:O034C3549S, SureChEMBL:SCHEMBL457856

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Chemical structure information

SMILES:
CC(=O)O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)[C@](C=C2)(C)O)C

InChI:
InChI=1S/C17H22O5/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-15(13)14-11(8)5-6-17(14,4)20/h5-6,9,12-15,20H,7H2,1-4H3/t9-,12-,13+,14-,15-,17+/m0/s1

InChIKey:
SYTRJRUSWMMZLV-VQGWEXQJSA-N

DeepSMILES:
CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))[C@]C=C5))C)O))))C

Functional groups:
CC(=O)OC, CC(C)=C1C=CCC1, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C=CCC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3CCCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.205

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Chemical structure download