LOTUS: Natural Products Online

Q105142780

[object Object]

Name	Angoroside c
Wikidata	Q105142780
Mol. formula	C36H48O19
CAS registry number	-
Mol. weight	784.7563

Representations

Temporary LOTUS id	LTS0068100
Name	Angoroside c
Canonical SMILES	COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O
2D SMILES	COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O
IUPAC name	(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI	InChI=1S/C36H48O19/c1-16-26(41)28(43)30(45)36(52-16)55-33-31(46)35(49-11-10-18-5-8-22(47-2)20(38)12-18)53-24(15-51-34-29(44)27(42)21(39)14-50-34)32(33)54-25(40)9-6-17-4-7-19(37)23(13-17)48-3/h4-9,12-13,16,21,24,26-39,41-46H,10-11,14-15H2,1-3H3/b9-6+/t16-,21-,24+,26+,27-,28+,29+,30+,31+,32+,33+,34-,35+,36-/m0/s1
InChIKey	KLQXMRBGMLHBBQ-FUNGFBQYSA-N
Deep SMILES	could not be computed
Murcko Framework	c1ccccc1.c1ccccc1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia ningpoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia scorodonia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Verbascum	Verbascum spinosum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia ningpoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia cryptophila

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia ningpoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia ningpoensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia scorodonia

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia ilwensis

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia nodosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Scrophularia	Scrophularia scopolii

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Scrophulariaceae	Buddleja	Buddleja davidii

Chemical ontology

Pathway	Superclass	Class
Shikimates and Phenylpropanoids	Phenylethanoids (C6-C2)	Cinnamic acids and derivatives

Molecular Properties

Total atom number	103
Heavy atom number	55
Bond count	59
Number of carbons	36
Minimal number of rings	5
Maximal number of rings	5

Molecular Descriptors

NP-likeness score	1.43
Alogp	-0.35
Alogp2	0.12
Apol	110.6041
Bpol	70.6759
EccentricConnectivityIndexDescriptor	1821
FmfDescriptor	0.7273
Fsp3	0.5833
FragmentComplexityDescriptor	8479.19
PetitjeanNumber	0.4762
LipinskiRuleOf5Failures	4
WienerPathNumber	12878
Xlogp	-0.817
ZagrebIndex	286
TopoPSA	282.21