Summary

IMPPAT Phytochemical identifier: IMPHY007920

Phytochemical name: Demethylcalabaxanthone

Synonymous chemical names:
demethyl-calabaxanthone, demethylcalabaxanthone

External chemical identifiers:
CID:509270, ChEMBL:CHEMBL564653, ZINC:ZINC000013382494

---

Chemical structure information

SMILES:
CC(=CCc1c(O)ccc2c1c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C)C

InChI:
InChI=1S/C23H22O5/c1-12(2)5-6-13-15(24)7-8-16-19(13)22(26)20-18(27-16)11-17-14(21(20)25)9-10-23(3,4)28-17/h5,7-11,24-25H,6H2,1-4H3

InChIKey:
SDKLJUCURHMDBQ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6c=O)cco6)cccc6O))C=CCO6)C)C))))))))))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3CC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.734

---

Chemical structure download