Q105035659

[object Object]
Name(5as,11as,12r)-12-[(2r,3s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-6-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,8,9-triol
WikidataQ105035659
Mol. formulaC31H26O10
CAS registry number-
Mol. weight558.5333

Representations

Temporary LOTUS idLTS0050826
Name(5as,11as,12r)-12-[(2r,3s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-1-benzopyran-6-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,8,9-triol
Canonical SMILESOc1ccc2c(c1)O[C@H]1c3ccc(O)c(O)c3CO[C@H]1[C@@H]2c1cc2c(cc1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
2D SMILESOc1ccc2c(c1)OC1c3ccc(O)c(O)c3COC1C2c1cc2c(cc1O)OC(c1ccc(O)c(O)c1)C(O)C2
IUPAC name(5aS,11aS,12R)-12-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-6-yl]-5a,10,11a,12-tetrahydro-5,11-dioxatetraphene-3,8,9-triol
InChIInChI=1S/C31H26O10/c32-15-2-3-17-26(10-15)41-30-16-4-6-21(34)28(38)19(16)12-39-31(30)27(17)18-7-14-9-24(37)29(40-25(14)11-22(18)35)13-1-5-20(33)23(36)8-13/h1-8,10-11,24,27,29-38H,9,12H2/t24-,27-,29+,30-,31-/m0/s1
InChIKeyHZFYVKDRLFXOOF-YUFBGSLJSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2ccc(cc2CCC1c3ccccc3)C4c5ccccc5OC6c7ccccc7COC64

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Fabaceae  Colophospermum  Colophospermum mopane Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsFlavonoidsFlavan-3-ols

Molecular Properties

Total atom number67
Heavy atom number41
Bond count47
Number of carbons31
Minimal number of rings7
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1
Alogp4.06
Alogp216.47
Apol 79.9166
Bpol 34.1714
EccentricConnectivityIndexDescriptor 1261
FmfDescriptor 0.8293
Fsp3 0.2258
FragmentComplexityDescriptor 3689.1
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 2
WienerPathNumber5502
Xlogp 3.677
ZagrebIndex 238
TopoPSA 169.3