Summary

IMPPAT Phytochemical identifier: IMPHY001767

Phytochemical name: Rosmadial

Synonymous chemical names:
rosmadial

External chemical identifiers:
CID:15801061, ChEMBL:CHEMBL494864, ChEBI:174644, ZINC:ZINC000012153901, SureChEMBL:SCHEMBL13294494

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Chemical structure information

SMILES:
O=C[C@H]1C(C)(C)CCC[C@]21C(=O)Oc1c2c(C=O)cc(c1O)C(C)C

InChI:
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3/t14-,20+/m0/s1

InChIKey:
JBWRHBJFAVSAMJ-VBKZILBWSA-N

DeepSMILES:
O=C[C@H]CC)C)CCC[C@@]6C=O)Occ5cC=O))ccc6O))CC)C

Functional groups:
CC=O, cC=O, cO, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Oc2ccccc2C12CCCCC2

Scaffold Graph/Node level:
OC1OC2CCCCC2C12CCCCC2

Scaffold Graph level:
CC1CC2CCCCC2C12CCCCC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Secoabietane diterpenoids

NP-Likeness score: 2.302

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Chemical structure download