Summary

IMPPAT Phytochemical identifier: IMPHY008632

Phytochemical name: Maderone

Synonymous chemical names:
4-naphthaquinone (maderone), maderone

External chemical identifiers:
CID:90477921

---

Chemical structure information

SMILES:
COc1cc(OC)c2c(c1OC)C(=C(C(=O)C2=O)CC(OC(=O)C)C)O

InChI:
InChI=1S/C18H20O8/c1-8(26-9(2)19)6-10-15(20)14-13(17(22)16(10)21)11(23-3)7-12(24-4)18(14)25-5/h7-8,20H,6H2,1-5H3

InChIKey:
BBMJALGKCLSLAE-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6OC)))C=CC=O)C6=O)))CCOC=O)C)))C))))O

Functional groups:
CC1=C(O)ccC(=O)C1=O, COC(C)=O, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccccc2C1=O

Scaffold Graph/Node level:
OC1CCC2CCCCC2C1O

Scaffold Graph level:
CC1CCC2CCCCC2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.295

---

Chemical structure download