LOTUS: Natural Products Online

Q105182375

[object Object]

Name	4-[(2r,3s)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Wikidata	Q105182375
Mol. formula	C21H28O4
CAS registry number	-
Mol. weight	344.4454

Representations

Temporary LOTUS id	LTS0263753
Name	4-[(2r,3s)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Canonical SMILES	COc1cc(C[C@@H](C)[C@@H](C)Cc2ccc(OC)c(OC)c2)ccc1O
2D SMILES	COc1cc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)ccc1O
IUPAC name	4-[(2R,3S)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
InChI	InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m1/s1
InChIKey	NNYAKQAKXHZMKI-CABCVRRESA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccc(cc1)CCCCc2ccccc2

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Schisandraceae	Schisandra	Schisandra rubriflora

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lauraceae	Machilus	Machilus thunbergii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Noctuidae	Spodoptera	Spodoptera litura

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Schisandraceae	Schisandra	Schisandra propinqua

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Lignans	Dibenzylbutane lignans

Molecular Properties

Total atom number	53
Heavy atom number	25
Bond count	26
Number of carbons	21
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	5.36
Alogp2	28.73
Apol	58.8382
Bpol	36.3578
EccentricConnectivityIndexDescriptor	558
FmfDescriptor	0.64
Fsp3	0.4286
FragmentComplexityDescriptor	2316.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	1700
Xlogp	5.593
ZagrebIndex	122
TopoPSA	47.92