LOTUS: Natural Products Online

Q105367831

[object Object]

Name	4',7-flavandiol
Wikidata	Q105367831
Mol. formula	C15H14O3
CAS registry number	-
Mol. weight	242.2704

Representations

Temporary LOTUS id	LTS0098894
Name	4',7-flavandiol
Canonical SMILES	Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
2D SMILES	Oc1ccc(C2CCc3ccc(O)cc3O2)cc1
IUPAC name	2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
InChI	InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2
InChIKey	YXMLGIGHGPSEKA-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccccc2CCC1c3ccccc3

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Broussonetia	Broussonetia papyrifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Fungi	Ascomycota	Sclerotiniaceae	Botrytis	Botrytis cinerea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Broussonetia	Broussonetia papyrifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Broussonetia	Broussonetia papyrifera

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asparagaceae	Rohdea	Rohdea chinensis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Fabaceae	Bauhinia	Bauhinia guianensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Amaryllidaceae	Habranthus	Habranthus brachyandrus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Meliaceae	Soymida	Soymida febrifuga

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Brosimum	Brosimum acutifolium

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Flavans

Molecular Properties

Total atom number	32
Heavy atom number	18
Bond count	20
Number of carbons	15
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1
Alogp	3.42
Alogp2	11.71
Apol	38.1411
Bpol	17.2209
EccentricConnectivityIndexDescriptor	304
FmfDescriptor	0.8889
Fsp3	0.2
FragmentComplexityDescriptor	850.03
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	616
Xlogp	3.142
ZagrebIndex	96
TopoPSA	49.69