LOTUS: Natural Products Online

Q105266381

[object Object]

Name	1-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
Wikidata	Q105266381
Mol. formula	C20H28O4
CAS registry number	-
Mol. weight	332.4347

Representations

Temporary LOTUS id	LTS0029074
Name	1-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
Canonical SMILES	CC(C)=CCCC(C)=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O
2D SMILES	CC(C)=CCCC(C)=CCc1c(O)cc(O)c(C(=O)C(C)C)c1O
IUPAC name	1-[3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one
InChI	InChI=1S/C20H28O4/c1-12(2)7-6-8-14(5)9-10-15-16(21)11-17(22)18(20(15)24)19(23)13(3)4/h7,9,11,13,21-22,24H,6,8,10H2,1-5H3
InChIKey	TXDNBNXWWCEVMG-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Rutaceae	Esenbeckia	Esenbeckia nesiotica

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum roeperianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum jovis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Calomeria	Calomeria infausta

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Achyrocline	Achyrocline alata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Helichrysum	Helichrysum platypterum
Eukaryota	Viridiplantae	Streptophyta	Asteraceae	Helichrysum	Helichrysum stenopterum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helichrysum	Helichrysum stenopterum
Eukaryota	Archaeplastida	Streptophyta	Asteraceae	Helichrysum	Helichrysum platypterum

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Asteraceae	Helichrysum	Helichrysum platypterum
Plantae	Tracheophyta	Asteraceae	Helichrysum	Helichrysum stenopterum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Hypericaceae	Hypericum	Hypericum styphelioides

Chemical ontology

Pathway	Superclass	Class
Polyketides	Phloroglucinols	Prenylated,geranylated phloroglucinols

Molecular Properties

Total atom number	52
Heavy atom number	24
Bond count	24
Number of carbons	20
Minimal number of rings	1
Maximal number of rings	1

Molecular Descriptors

NP-likeness score	1.02
Alogp	5.58
Alogp2	31.14
Apol	57.0782
Bpol	31.5678
EccentricConnectivityIndexDescriptor	483
FmfDescriptor	0.25
Fsp3	0.45
FragmentComplexityDescriptor	2152.04
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	1
WienerPathNumber	1484
Xlogp	5.575
ZagrebIndex	114
TopoPSA	77.76