LOTUS: Natural Products Online

Q105218159

[object Object]

Name	4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carbaldehyde
Wikidata	Q105218159
Mol. formula	C16H24O9
CAS registry number	-
Mol. weight	360.357

Representations

Temporary LOTUS id	LTS0064183
Name	4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,5h,6h,7h,7ah-cyclopenta[c]pyran-4-carbaldehyde
Canonical SMILES	CC1CCC2(O)C(C=O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
2D SMILES	CC1CCC2(O)C(C=O)=COC(OC3OC(CO)C(O)C(O)C3O)C12
IUPAC name	4a-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carbaldehyde
InChI	InChI=1S/C16H24O9/c1-7-2-3-16(22)8(4-17)6-23-14(10(7)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6-7,9-15,18-22H,2-3,5H2,1H3
InChIKey	QCCRICPXIMDIGF-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	Bignoniaceae	Argylia	Argylia radiata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Phtheirospermum	Phtheirospermum japonicum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Penstemon	Penstemon gentianoides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Euphrasia	Euphrasia nemorosa
Eukaryota	Archaeplastida	Streptophyta	Orobanchaceae	Euphrasia	Euphrasia pectinata

Superkingdom	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Eukaryota	Viridiplantae	Streptophyta	Orobanchaceae	Euphrasia	Euphrasia pectinata
Eukaryota	Viridiplantae	Streptophyta	Orobanchaceae	Euphrasia	Euphrasia nemorosa

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Orobanchaceae	Euphrasia	Euphrasia nemorosa
Plantae	Tracheophyta	Orobanchaceae	Euphrasia	Euphrasia nemorosa
Plantae	Tracheophyta	Orobanchaceae	Euphrasia	Euphrasia pectinata

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Phrymaceae	Leucocarpus	Leucocarpus perfoliatus

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Plantago	Plantago afra

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

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

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Lamiaceae	Rotheca	Rotheca serrata

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Tecoma	Tecoma stans

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Incarvillea	Incarvillea emodi

Kingdom	Phylum	Family	Genus	Species	Link to taxonomy
Plantae	Tracheophyta	Bignoniaceae	Incarvillea	Incarvillea emodi
Plantae	Tracheophyta	Bignoniaceae	Incarvillea	Incarvillea emodi

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Campsidium	Campsidium valdivianum

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Plantaginaceae	Penstemon	Penstemon linarioides

Domain	Kingdom	Phylum	Family	Genus	Species	Link to taxonomy	Link to Wikidata
Eukaryota	Archaeplastida	Streptophyta	Bignoniaceae	Incarvillea	Incarvillea arguta

Chemical ontology

Pathway	Superclass	Class
Terpenoids	Monoterpenoids	Iridoids monoterpenoids

Molecular Properties

Total atom number	49
Heavy atom number	25
Bond count	27
Number of carbons	16
Minimal number of rings	3
Maximal number of rings	4

Molecular Descriptors

NP-likeness score	1.47
Alogp	-1.96
Alogp2	3.86
Apol	51.381
Bpol	32.943
EccentricConnectivityIndexDescriptor	455
FmfDescriptor	0.64
Fsp3	0.8125
FragmentComplexityDescriptor	2001.09
PetitjeanNumber	0.4545
LipinskiRuleOf5Failures	0
WienerPathNumber	1403
Xlogp	-0.609
ZagrebIndex	136
TopoPSA	145.91