LOTUS: Natural Products Online

Q27108015

[object Object]

Name	Piscerythramine
Wikidata	Q27108015
Mol. formula	C26H29NO6
CAS registry number	-
Mol. weight	451.5125

Representations

Temporary LOTUS id	LTS0137263
Name	Piscerythramine
Canonical SMILES	COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C
2D SMILES	COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc(O)cc(O)c3c2=O)c1CC=C(C)C
IUPAC name	3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-4H-chromen-4-one
InChI	InChI=1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
InChIKey	FZVQFYVMVHEMPU-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1C=C(c2ccccc2)Cc3ccccc13

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Piscidia	Piscidia piscipula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Piscidia	Piscidia piscipula

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Metazoa	Arthropoda	Apidae	Apis	Apis cerana

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Fabaceae	Piscidia	Piscidia piscipula

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Isoflavonoids	Isoflavones

Molecular Properties

Total atom number	62
Heavy atom number	33
Bond count	35
Number of carbons	26
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1
Alogp	5.69
Alogp2	32.33
Apol	71.009
Bpol	35.833
EccentricConnectivityIndexDescriptor	645
FmfDescriptor	0.4848
Fsp3	0.2692
FragmentComplexityDescriptor	3040.07
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	1
WienerPathNumber	2852
Xlogp	6.194
ZagrebIndex	172
TopoPSA	126.15