Q82885051

[object Object]
NameMethyl (4as)-1,6-dihydroxy-7-methyl-4ah,5h,6h,7h,7ah-cyclopenta[c]pyridine-4-carboxylate
WikidataQ82885051
Mol. formulaC11H15NO4
CAS registry number-
Mol. weight225.2415

Representations

Temporary LOTUS idLTS0263084
NameMethyl (4as)-1,6-dihydroxy-7-methyl-4ah,5h,6h,7h,7ah-cyclopenta[c]pyridine-4-carboxylate
Canonical SMILESCOC(=O)C1=CN=C(O)C2C(C)C(O)C[C@H]12
2D SMILESCOC(=O)C1=CN=C(O)C2C1CC(O)C2C
IUPAC namemethyl (4aS)-1,6-dihydroxy-7-methyl-4aH,5H,6H,7H,7aH-cyclopenta[c]pyridine-4-carboxylate
InChIInChI=1S/C11H15NO4/c1-5-8(13)3-6-7(11(15)16-2)4-12-10(14)9(5)6/h4-6,8-9,13H,3H2,1-2H3,(H,12,14)/t5?,6-,8?,9?/m1/s1
InChIKeyDLTNCDMAPRTYIV-WFWLUNQWSA-N
Deep SMILEScould not be computed
Murcko FrameworkN=1C=CC2CCCC2C1

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Goodeniaceae  Scaevola  Scaevola racemigera Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Strychnos  Strychnos mitis Wikidata logo
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Strychnos  Strychnos cocculoides Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Loganiaceae  Strychnos  Strychnos variabilis Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number31
Heavy atom number16
Bond count17
Number of carbons11
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.97
Alogp-0.29
Alogp20.08
Apol 33.6699
Bpol 20.5921
EccentricConnectivityIndexDescriptor 184
FmfDescriptor 0.5625
Fsp3 0.6364
FragmentComplexityDescriptor 784.05
PetitjeanNumber 0.4286
LipinskiRuleOf5Failures 0
WienerPathNumber395
Xlogp -0.651
ZagrebIndex 84
TopoPSA 79.12