LOTUS: Natural Products Online

Q104966129

[object Object]

Name	2-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxane-3,4,5-triol
Wikidata	Q104966129
Mol. formula	C15H20O7
CAS registry number	-
Mol. weight	312.3157

Representations

Temporary LOTUS id	LTS0109848
Name	2-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxane-3,4,5-triol
Canonical SMILES	OCC1OC(OCC=Cc2ccc(O)cc2)C(O)C(O)C1O
2D SMILES	OCC1OC(OCC=Cc2ccc(O)cc2)C(O)C(O)C1O
IUPAC name	2-(hydroxymethyl)-6-{[3-(4-hydroxyphenyl)prop-2-en-1-yl]oxy}oxane-3,4,5-triol
InChI	InChI=1S/C15H20O7/c16-8-11-12(18)13(19)14(20)15(22-11)21-7-1-2-9-3-5-10(17)6-4-9/h1-6,11-20H,7-8H2
InChIKey	CNNXMGXBAZQZDE-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	Theaceae	Camellia	Camellia sinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Rhodiola	Rhodiola crenulata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Salicaceae	Salix	Salix sachalinensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Rhodiola	Rhodiola rosea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Salicaceae	Salix	Salix triandra

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Campanulaceae	Codonopsis	Codonopsis cordifolioidea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Crassulaceae	Rhodiola	Rhodiola rosea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Balanophoraceae	Sarcophyte	Sarcophyte sanguinea

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bromeliaceae	Ananas	Ananas comosus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Theaceae	Camellia	Camellia reticulata

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Phenylpropanoids (C6-C3)	Cinnamic acids and derivatives

Molecular Properties

Total atom number	42
Heavy atom number	22
Bond count	23
Number of carbons	15
Minimal number of rings	2
Maximal number of rings	2

Molecular Descriptors

NP-likeness score	1
Alogp	-0.32
Alogp2	0.1
Apol	45.3499
Bpol	25.6961
EccentricConnectivityIndexDescriptor	472
FmfDescriptor	0.7273
Fsp3	0.4667
FragmentComplexityDescriptor	1387.07
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	1233
Xlogp	0.299
ZagrebIndex	108
TopoPSA	119.61