LOTUS: Natural Products Online

Q104399972

[object Object]

Name	Methyl 5,6,7-trihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate
Wikidata	Q104399972
Mol. formula	C17H26O12
CAS registry number	-
Mol. weight	422.3818

Representations

Temporary LOTUS id	LTS0021878
Name	Methyl 5,6,7-trihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-4-carboxylate
Canonical SMILES	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C(O)C2(C)O
2D SMILES	COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C(O)C2(C)O
IUPAC name	methyl 5,6,7-trihydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
InChI	InChI=1S/C17H26O12/c1-17(25)8-7(10(20)13(17)23)5(14(24)26-2)4-27-15(8)29-16-12(22)11(21)9(19)6(3-18)28-16/h4,6-13,15-16,18-23,25H,3H2,1-2H3
InChIKey	HHDWDLBSGSYIQQ-UHFFFAOYSA-N
Deep SMILES	could not be computed
Murcko Framework	O1C=CC2CCCC2C1

Organism taxonomy

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Phlomoides	Phlomoides tuberosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium amplexicaule
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium garganicum

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Lamium	Lamium garganicum
Eukaryota	Viridiplantae	Streptophyta	Lamiaceae	Lamium	Lamium amplexicaule

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Phlomoides	Phlomoides tuberosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium album

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium album

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium amplexicaule

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium album

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium purpureum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Pedicularis	Pedicularis decora

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Phlomis	Phlomis rigida

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Phlomoides	Phlomoides tuberosa

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Lamium	Lamium amplexicaule

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Monoterpenoids	Iridoids monoterpenoids

Molecular Properties

Total atom number	55
Heavy atom number	29
Bond count	31
Number of carbons	17
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.34
Alogp	-3.83
Alogp2	14.67
Apol	56.8806
Bpol	37.0454
EccentricConnectivityIndexDescriptor	562
FmfDescriptor	0.5517
Fsp3	0.8235
FragmentComplexityDescriptor	2437.12
PetitjeanNumber	0.5
LipinskiRuleOf5Failures	2
WienerPathNumber	2060
Xlogp	-2.174
ZagrebIndex	158
TopoPSA	195.6