Summary

IMPPAT Phytochemical identifier: IMPHY004951

Phytochemical name: Cycloheterophyllin

Synonymous chemical names:
cycloheterophyllin

External chemical identifiers:
CID:5316250, ChEMBL:CHEMBL461820, ChEBI:175844, MolPort-035-706-553

---

Chemical structure information

SMILES:
CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc1-c3cc(O)c(cc3OC(c1c2=O)C=C(C)C)O)O)C

InChI:
InChI=1S/C30H30O7/c1-14(2)7-8-17-27-16(9-10-30(5,6)37-27)25(33)24-26(34)23-22(11-15(3)4)35-21-13-20(32)19(31)12-18(21)29(23)36-28(17)24/h7,9-13,22,31-33H,8H2,1-6H3

InChIKey:
ZZPIXEJZTXAVCX-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCC)C)C=Cc6ccc%10oc-cccO)ccc6OCc%10c%14=O)))C=CC)C)))))))O)))))))))O)))))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3cc4c(cc13)C=CCO4)-c1ccccc1OC2

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2C3CCCCC3OCC12

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2C3CCCCC3CCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.908

---

Chemical structure download