Summary

IMPPAT Phytochemical identifier: IMPHY003260

Phytochemical name: Tecomaquinone

Synonymous chemical names:
tecomaquinone i

External chemical identifiers:
CID:3574508, ChEMBL:CHEMBL461909

---

Chemical structure information

SMILES:
CC(=CC1Oc2c(C3=C1C(=O)c1ccccc1C3=O)c1C=CC(Oc1c1c2cccc1)(C)C)C

InChI:
InChI=1S/C30H24O4/c1-16(2)15-22-24-25(27(32)18-10-6-5-9-17(18)26(24)31)23-21-13-14-30(3,4)34-28(21)19-11-7-8-12-20(19)29(23)33-22/h5-15,22H,1-4H3

InChIKey:
VYNGZASNGVAOMT-UHFFFAOYSA-N

DeepSMILES:
CC=CCOccC=C6C=O)cccccc6C%10=O)))))))))))cC=CCOc6cc%10cccc6))))))))C)C))))))))))C

Functional groups:
CC=C(C)C, cC1=C(C)C(=O)ccC1=O, cC=CC, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=C(C(=O)c3ccccc31)c1c3c(c4ccccc4c1OC2)OCC=C3

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2C1COC1C3CCCCC3C3OCCCC3C12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2C1CCC1C3CCCCC3C3CCCCC3C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isochromanequinones

ClassyFire Subclass: Benzoisochromanequinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.839

---

Chemical structure download