LOTUS: Natural Products Online

Q76506545

[object Object]

Name	Ponganone iii
Wikidata	Q76506545
Mol. formula	C22H22O5
CAS registry number	-
Mol. weight	366.4079

Representations

Temporary LOTUS id	LTS0183597
Name	Ponganone iii
Canonical SMILES	COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)cc1OC
2D SMILES	COc1ccc(C2CC(=O)c3ccc4c(c3O2)C=CC(C)(C)O4)cc1OC
IUPAC name	(2S)-2-(3,4-dimethoxyphenyl)-8,8-dimethyl-2H,3H,4H,8H-pyrano[2,3-f]chromen-4-one
InChI	InChI=1S/C22H22O5/c1-22(2)10-9-15-17(27-22)8-6-14-16(23)12-19(26-21(14)15)13-5-7-18(24-3)20(11-13)25-4/h5-11,19H,12H2,1-4H3/t19-/m0/s1
InChIKey	WBKMMUGBIOVPMR-IBGZPJMESA-N
Deep SMILES	could not be computed
Murcko Framework	O1c2ccc3c(OC(c4ccccc4)CC3)c2C=CC1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pongamia	Pongamia pinnata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Lonchocarpus	Lonchocarpus subglaucescens

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Pongamia	Pongamia pinnata

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Flavonoids	Flavanones

Molecular Properties

Total atom number	49
Heavy atom number	27
Bond count	30
Number of carbons	22
Minimal number of rings	4
Maximal number of rings	7

Molecular Descriptors

NP-likeness score	1.02
Alogp	3.85
Alogp2	14.86
Apol	57.3994
Bpol	32.6726
EccentricConnectivityIndexDescriptor	586
FmfDescriptor	0.7407
Fsp3	0.3182
FragmentComplexityDescriptor	2002.05
PetitjeanNumber	0.4615
LipinskiRuleOf5Failures	0
WienerPathNumber	1802
Xlogp	3.65
ZagrebIndex	150
TopoPSA	53.99