Summary

IMPPAT Phytochemical identifier: IMPHY005749

Phytochemical name: Albanin D

Synonymous chemical names:
albanin d

External chemical identifiers:
CID:21591195, ChEMBL:CHEMBL4437819, ChEBI:175261, ZINC:ZINC000013309939, SureChEMBL:SCHEMBL3336163

---

Chemical structure information

SMILES:
C/C(=CCc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O)/CCC=C(C)C

InChI:
InChI=1S/C25H26O5/c1-15(2)5-4-6-16(3)7-12-19-20(27)13-23-24(25(19)29)21(28)14-22(30-23)17-8-10-18(26)11-9-17/h5,7-11,13-14,26-27,29H,4,6,12H2,1-3H3/b16-7+

InChIKey:
KDUZVQDAWGTXTF-FRKPEAEDSA-N

DeepSMILES:
C/C=CCccO)cccc6O))c=O)cco6)cccccc6))O)))))))))))))))/CCC=CC)C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.011

---

Chemical structure download