Q104390608

[object Object]
Name(1s,8s,9r,16s)-9-{5-[(1z)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
WikidataQ104390608
Mol. formulaC56H42O12
CAS registry number-
Mol. weight906.9276

Representations

Temporary LOTUS idLTS0207364
Name(1s,8s,9r,16s)-9-{5-[(1z)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
Canonical SMILESOc1ccc([C@H]2Oc3cc(O)cc(/C=C\c4ccc(O)c([C@H]5c6cc(O)cc7c6[C@H](c6cc(O)cc(O)c6[C@@H]5c5ccc(O)cc5)[C@@H](c5ccc(O)cc5)O7)c4)c3[C@@H]2c2cc(O)cc(O)c2)cc1
2D SMILESOc1ccc(C2Oc3cc(O)cc(C=Cc4ccc(O)c(C5c6cc(O)cc7c6C(c6cc(O)cc(O)c6C5c5ccc(O)cc5)C(c5ccc(O)cc5)O7)c4)c3C2c2cc(O)cc(O)c2)cc1
IUPAC name(1S,8S,9R,16S)-9-{5-[(1Z)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol
InChIInChI=1S/C56H42O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49-51,54-66H/b3-1-/t49-,50+,51+,54+,55-,56-/m1/s1
InChIKeyXAXVWWYPKOGXSY-DMIXDNEMSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc(C=Cc3cccc(c3)C4c5cccc6OC(c7ccccc7)C(c8ccccc8C4c9ccccc9)c65)c2C(c%10ccccc%10)C1c%11ccccc%11

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Vitaceae  Vitis  Vitis coignetiae Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsOligomeric stibenes

Molecular Properties

Total atom number110
Heavy atom number68
Bond count78
Number of carbons56
Minimal number of rings11
Maximal number of rings20

Molecular Descriptors

NP-likeness score 1
Alogp10.36
Alogp2107.23
Apol 136.1893
Bpol 49.7467
EccentricConnectivityIndexDescriptor 2729
FmfDescriptor 0.8529
Fsp3 0.1071
FragmentComplexityDescriptor 9844.12
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 3
WienerPathNumber20300
Xlogp 9.606
ZagrebIndex 392
TopoPSA 220.76