LOTUS: Natural Products Online

Q27165654

[object Object]

Name	9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Wikidata	Q27165654
Mol. formula	C16H16O6
CAS registry number	-
Mol. weight	304.2953

Representations

Temporary LOTUS id	LTS0053323
Name	9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
Canonical SMILES	CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12
2D SMILES	CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12
IUPAC name	9-(2,3-dihydroxy-3-methylbutoxy)-7H-furo[3,2-g]chromen-7-one
InChI	InChI=1S/C16H16O6/c1-16(2,19)11(17)8-21-15-13-10(5-6-20-13)7-9-3-4-12(18)22-14(9)15/h3-7,11,17,19H,8H2,1-2H3
InChIKey	FOINLJRVEBYARJ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	o1ccc2cc3C=CCOc3cc12

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Prangos	Prangos pabularia

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Apiaceae	Angelica	Angelica archangelica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica lucida

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Heracleum	Heracleum rapula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Metrodorea	Metrodorea flavida

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Rhadinothamnus	Rhadinothamnus rudis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Ruta	Ruta montana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Skimmia	Skimmia laureola

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica dahurica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Boenninghausenia	Boenninghausenia albiflora

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Boenninghausenia	Boenninghausenia albiflora
Plantae	Tracheophyta	Rutaceae	Boenninghausenia	Boenninghausenia albiflora

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Skimmia	Skimmia laureola

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Citrus	Citrus medica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Decatropis	Decatropis bicolor

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Opopanax	Opopanax chironium

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Rhadinothamnus	Rhadinothamnus rudis

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Rhadinothamnus	Rhadinothamnus rudis
Plantae	Tracheophyta	Rutaceae	Rhadinothamnus	Rhadinothamnus rudis

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Coumarins	Furocoumarins

Molecular Properties

Total atom number	38
Heavy atom number	22
Bond count	24
Number of carbons	16
Minimal number of rings	3
Maximal number of rings	6

Molecular Descriptors

NP-likeness score	1.3
Alogp	1.99
Alogp2	3.96
Apol	43.6407
Bpol	24.1973
EccentricConnectivityIndexDescriptor	346
FmfDescriptor	0.5909
Fsp3	0.3125
FragmentComplexityDescriptor	1138.06
PetitjeanNumber	0.4444
LipinskiRuleOf5Failures	0
WienerPathNumber	1011
Xlogp	2.104
ZagrebIndex	120
TopoPSA	93.04