Summary

IMPPAT Phytochemical identifier: IMPHY005358

Phytochemical name: (5,5'-Bi-2H-naphtho(1,2-b)pyran)-6,6'-diol, 2,2,2',2'-tetramethyl-

Synonymous chemical names:
tectol

External chemical identifiers:
CID:161453, ChEMBL:CHEMBL461704, MolPort-046-509-031

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Chemical structure information

SMILES:
Oc1c(c2c3C=CC(Oc3c3c(c2O)cccc3)(C)C)c2C=CC(Oc2c2c1cccc2)(C)C

InChI:
InChI=1S/C30H26O4/c1-29(2)15-13-21-23(25(31)17-9-5-7-11-19(17)27(21)33-29)24-22-14-16-30(3,4)34-28(22)20-12-8-6-10-18(20)26(24)32/h5-16,31-32H,1-4H3

InChIKey:
FVTJXDIACKJEPH-UHFFFAOYSA-N

DeepSMILES:
OccccC=CCOc6ccc%10O))cccc6))))))))C)C))))))cC=CCOc6cc%10cccc6))))))))C)C

Functional groups:
cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2c(-c3cc4ccccc4c4c3C=CCO4)cc3ccccc3c2OC1

Scaffold Graph/Node level:
C1CCC2C(C1)CC(C1CC3CCCCC3C3OCCCC13)C1CCCOC21

Scaffold Graph level:
C1CCC2C(C1)CC(C1CC3CCCCC3C3CCCCC31)C1CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes

NP-Likeness score: 1.148

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Chemical structure download