Canonical Smiles	COC1=CC=C(C=C1)C2CC3=CC(=C(C=C3OC2)O)O
IUPAC Name	3-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-6,7-diol
InChIKey	HEMAEFVLALEJDS-UHFFFAOYSA-N
INCHI	1S/C16H16O4/c1-19-13-4-2-10(3-5-13)12-6-11-7-14(17)15(18)8-16(11)20-9-12/h2-5,7-8,12,17-18H,6,9H2,1H3
Isomeric SMILES	COC1=CC=C(C=C1)C2CC3=CC(=C(C=C3OC2)O)O
Molecular Weight	272.29
Reaxy-Rn	3557209
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3557209&ln=

Documentation

📋 Safety Data Sheet (SDS)

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Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Phenylpropanoids and polyketides
  - Class Isoflavonoids
    - Subclass O-methylated isoflavonoids

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids
Subclass	O-methylated isoflavonoids
Intermediate Tree Nodes	Not available
Direct Parent	4'-O-methylated isoflavonoids
Alternative Parents	Isoflavanols Hydroxyisoflavonoids 1-benzopyrans Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Oxacyclic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	4p-methoxyisoflavonoid - Hydroxyisoflavonoid - Isoflavanol - Isoflavan - Chromane - Benzopyran - 1-benzopyran - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Oxacycle - Ether - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

ALOX15 Tchem Arachidonate 15-lipoxygenase (1 Activities)

Discover Target: ALOX15

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	272.290 g/mol
XLogP3	2.900
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	272.105 Da
Monoisotopic Mass	272.105 Da
Topological Polar Surface Area	58.900 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	314.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

3,4-Dihydro-3-(4-methoxyphenyl)-2H-1-benzopyran-6,7-diol , CAS No.76397-87-0

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📋 Safety Data Sheet (SDS)

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