LOTUS: Natural Products Online

Q104402670

[object Object]

Name	9-(2h-1,3-benzodioxol-5-yl)-4,7-dihydroxy-6-methoxy-3h-naphtho[2,3-c]furan-1-one
Wikidata	Q104402670
Mol. formula	C20H14O7
CAS registry number	-
Mol. weight	366.3217

Representations

Temporary LOTUS id	LTS0115320
Name	9-(2h-1,3-benzodioxol-5-yl)-4,7-dihydroxy-6-methoxy-3h-naphtho[2,3-c]furan-1-one
Canonical SMILES	COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1O)C(=O)OC3
2D SMILES	COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1O)C(=O)OC3
IUPAC name	9-(2H-1,3-benzodioxol-5-yl)-4,7-dihydroxy-6-methoxy-1H,3H-naphtho[2,3-c]furan-1-one
InChI	InChI=1S/C20H14O7/c1-24-15-6-11-10(5-13(15)21)17(18-12(19(11)22)7-25-20(18)23)9-2-3-14-16(4-9)27-8-26-14/h2-6,21-22H,7-8H2,1H3
InChIKey	IFYIHGHEIRCOSQ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2OC1)-c3c4ccccc4cc5c3COC5

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Haplophyllum	Haplophyllum telephioides

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Haplophyllum	Haplophyllum telephioides
Plantae	Tracheophyta	Rutaceae	Aplophyllum	Aplophyllum telephioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Haplophyllum	Haplophyllum cappadocicum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Rutaceae	Aplophyllum	Aplophyllum cappadocicum
Plantae	Tracheophyta	Rutaceae	Haplophyllum	Haplophyllum cappadocicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Haplophyllum	Haplophyllum cappadocicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phyllanthaceae	Phyllanthus	Phyllanthus oligospermus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Haplophyllum	Haplophyllum myrtifolium

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Lignans	Arylnaphthalene and aryltetralin lignans

Molecular Properties

Total atom number	41
Heavy atom number	27
Bond count	31
Number of carbons	20
Minimal number of rings	5
Maximal number of rings	9

Molecular Descriptors

NP-likeness score	1.01
Alogp	3.08
Alogp2	9.5
Apol	50.1491
Bpol	23.9269
EccentricConnectivityIndexDescriptor	510
FmfDescriptor	0.8148
Fsp3	0.15
FragmentComplexityDescriptor	1323.07
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	1608
Xlogp	3.444
ZagrebIndex	156
TopoPSA	94.45