LOTUS: Natural Products Online

Q27145772

[object Object]

Name	Ent-epicatechin 3-o-gallate
Wikidata	Q27145772
Mol. formula	C22H18O10
CAS registry number	-
Mol. weight	442.3732

Representations

Temporary LOTUS id	LTS0068007
Name	Ent-epicatechin 3-o-gallate
Canonical SMILES	O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
2D SMILES	O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
IUPAC name	(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI	InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m0/s1
InChIKey	LSHVYAFMTMFKBA-FPOVZHCZSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccccc2CC(OCc3ccccc3)C1c4ccccc4

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Parapiptadenia	Parapiptadenia rigida

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Detarium	Detarium microcarpum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Anacardiaceae	Sclerocarya	Sclerocarya birrea

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

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Flavan-3-ols

Molecular Properties

Total atom number	50
Heavy atom number	32
Bond count	35
Number of carbons	22
Minimal number of rings	4
Maximal number of rings	5

Molecular Descriptors

NP-likeness score	1
Alogp	3.16
Alogp2	9.99
Apol	58.7423
Bpol	24.4677
EccentricConnectivityIndexDescriptor	706
FmfDescriptor	0.75
Fsp3	0.1364
FragmentComplexityDescriptor	1817.1
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	1
WienerPathNumber	2839
Xlogp	3.558
ZagrebIndex	174
TopoPSA	177.14