Q105242712

[object Object]
Name[(1s,3r,4ar,5s,7as)-5-hydroxy-3-methoxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
WikidataQ105242712
Mol. formulaC23H30O12
CAS registry number-
Mol. weight498.478

Representations

Temporary LOTUS idLTS0075312
Name[(1s,3r,4ar,5s,7as)-5-hydroxy-3-methoxy-1-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,4h,4ah,5h,7ah-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
Canonical SMILESCO[C@H]1C[C@H]2[C@H](O)C=C(COC(=O)c3ccc(O)cc3)[C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1
2D SMILESCOC1CC2C(O)C=C(COC(=O)c3ccc(O)cc3)C2C(OC2OC(CO)C(O)C(O)C2O)O1
IUPAC name[(1S,3R,4aR,5S,7aS)-5-hydroxy-3-methoxy-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,7aH-cyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
InChIInChI=1S/C23H30O12/c1-31-16-7-13-14(26)6-11(9-32-21(30)10-2-4-12(25)5-3-10)17(13)22(34-16)35-23-20(29)19(28)18(27)15(8-24)33-23/h2-6,13-20,22-29H,7-9H2,1H3/t13-,14+,15+,16+,17+,18+,19-,20+,22-,23-/m0/s1
InChIKeyRPIYNUXBYSWXNA-TXNASDCWSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(Cc1ccccc1)CC2=CCC3CCOCC23

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Vitex  Vitex negundo Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Vitex  Vitex negundo Wikidata logo
Ref:
Wikidata logo

DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Lamiaceae  Vitex  Vitex negundo 
Ref:

Chemical ontology


PathwaySuperclassClass
TerpenoidsMonoterpenoidsIridoids monoterpenoids

Molecular Properties

Total atom number65
Heavy atom number35
Bond count38
Number of carbons23
Minimal number of rings4
Maximal number of rings5

Molecular Descriptors

NP-likeness score 1.01
Alogp-1.13
Alogp21.28
Apol 70.1078
Bpol 43.3342
EccentricConnectivityIndexDescriptor 921
FmfDescriptor 0.7143
Fsp3 0.6087
FragmentComplexityDescriptor 3434.12
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber3807
Xlogp -0.582
ZagrebIndex 186
TopoPSA 184.6