Summary

IMPPAT Phytochemical identifier: IMPHY009479

Phytochemical name: Calliphyllin

Synonymous chemical names:
calliphyllin

External chemical identifiers:
CID:132553895

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Chemical structure information

SMILES:
C=CC1(C)CCC2C(=CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)[C@@H]1O

InChI:
InChI=1S/C20H30O3/c1-5-18(2)12-9-14-13(16(18)21)7-8-15-19(14,3)10-6-11-20(15,4)17(22)23/h5,7,14-16,21H,1,6,8-12H2,2-4H3,(H,22,23)/t14?,15-,16-,18?,19-,20+/m0/s1

InChIKey:
DKZUGBXOAOLWAX-OSIUHVRWSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.343

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Chemical structure download