LOTUS: Natural Products Online

Q76309067

[object Object]

Name	Dorsmanin a
Wikidata	Q76309067
Mol. formula	C20H20O4
CAS registry number	-
Mol. weight	324.3712

Representations

Temporary LOTUS id	LTS0068388
Name	Dorsmanin a
Canonical SMILES	CC1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
2D SMILES	CC1(C)CCc2c(ccc(C(=O)C=Cc3ccc(O)cc3)c2O)O1
IUPAC name	(2E)-1-(5-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
InChI	InChI=1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-8-15(19(16)23)17(22)9-5-13-3-6-14(21)7-4-13/h3-10,21,23H,11-12H2,1-2H3/b9-5+
InChIKey	UDSAJERKQRQHJR-WEVVVXLNSA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc(cc2CCC1)CC=Cc3ccccc3

Organism taxonomy

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Moraceae	Dorstenia	Dorstenia zenkeri
Eukaryota	Viridiplantae	Streptophyta	Moraceae	Dorstenia	Dorstenia prorepens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Dorstenia	Dorstenia prorepens
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Dorstenia	Dorstenia zenkeri

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Dorstenia	Dorstenia mannii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Apiaceae	Angelica	Angelica keiskei

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Moraceae	Dorstenia	Dorstenia mannii

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Chalcones

Molecular Properties

Total atom number	44
Heavy atom number	24
Bond count	26
Number of carbons	20
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.02
Alogp	4.26
Alogp2	18.18
Apol	51.7439
Bpol	24.7381
EccentricConnectivityIndexDescriptor	550
FmfDescriptor	0.7917
Fsp3	0.25
FragmentComplexityDescriptor	1564.04
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	0
WienerPathNumber	1464
Xlogp	4.461
ZagrebIndex	128
TopoPSA	66.76