LOTUS: Natural Products Online

Q27134672

[object Object]

Name	Kurarinone
Wikidata	Q27134672
Mol. formula	C26H30O6
CAS registry number	-
Mol. weight	438.5138

Representations

Temporary LOTUS id	LTS0161057
Name	Kurarinone
Canonical SMILES	C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O
2D SMILES	C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1O)CC2=O
IUPAC name	(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
InChI	InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1
InChIKey	LTTQKYMNTNISSZ-MWTRTKDXSA-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	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Gentianaceae	Gentiana	Gentiana macrophylla

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Sophora	Sophora flavescens
Eukaryota	Metazoa	Arthropoda	Phoridae	Megaselia	Megaselia flavescens

Domain	Kingdom	Phylum	Family	Genus	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Cunila

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Flavanones

Molecular Properties

Total atom number	62
Heavy atom number	32
Bond count	34
Number of carbons	26
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.01
Alogp	5.81
Alogp2	33.8
Apol	70.5758
Bpol	37.5862
EccentricConnectivityIndexDescriptor	700
FmfDescriptor	0.5
Fsp3	0.3462
FragmentComplexityDescriptor	3104.06
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	2809
Xlogp	5.33
ZagrebIndex	166
TopoPSA	96.22