Q105328942

[object Object]
Name(2r,3r)-8-[(s)-[(2r,3s,4s,5s)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(s)-[(2s,3r,4s,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
WikidataQ105328942
Mol. formulaC75H62O21
CAS registry number-
Mol. weight1299.285

Representations

Temporary LOTUS idLTS0197885
Name(2r,3r)-8-[(s)-[(2r,3s,4s,5s)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(s)-[(2s,3r,4s,5r)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol
Canonical SMILESO=C(c1ccc(O)cc1O)[C@@H]1[C@@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2O)[C@H]1[C@@H](c1ccc(O)cc1)c1c(O)c([C@H](c2ccc(O)cc2)[C@H]2[C@@H](c3ccc(O)cc3O)O[C@@H](c3ccc(O)cc3)[C@H]2C(=O)c2ccc(O)cc2O)c(O)c2c1O[C@H](c1ccc(O)cc1)[C@H](O)C2
2D SMILESO=C(c1ccc(O)cc1O)C1C(c2ccc(O)cc2)OC(c2ccc(O)cc2O)C1C(c1ccc(O)cc1)c1c(O)c2c(c(C(c3ccc(O)cc3)C3C(c4ccc(O)cc4O)OC(c4ccc(O)cc4)C3C(=O)c3ccc(O)cc3O)c1O)OC(c1ccc(O)cc1)C(O)C2
IUPAC name(2R,3R)-8-[(S)-[(2R,3S,4S,5S)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-6-[(S)-[(2S,3R,4S,5R)-4-(2,4-dihydroxybenzoyl)-2-(2,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)oxolan-3-yl](4-hydroxyphenyl)methyl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChIInChI=1S/C75H62O21/c76-39-11-1-34(2-12-39)58(60-64(66(90)48-25-21-44(81)29-53(48)85)71(37-7-17-42(79)18-8-37)95-73(60)50-27-23-46(83)31-55(50)87)62-68(92)52-33-57(89)70(36-5-15-41(78)16-6-36)94-75(52)63(69(62)93)59(35-3-13-40(77)14-4-35)61-65(67(91)49-26-22-45(82)30-54(49)86)72(38-9-19-43(80)20-10-38)96-74(61)51-28-24-47(84)32-56(51)88/h1-32,57-61,64-65,70-74,76-89,92-93H,33H2/t57-,58-,59-,60-,61+,64-,65-,70-,71+,72-,73-,74+/m1/s1
InChIKeyXJHAUPUHXOTSEH-IZZOXBPXSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2c(cc(cc2C(c3ccccc3)C4C(OC(c5ccccc5)C4Cc6ccccc6)c7ccccc7)C(c8ccccc8)C9C(OC(c%10ccccc%10)C9Cc%11ccccc%11)c%12ccccc%12)CCC1c%13ccccc%13

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Ochnaceae  Ochna  Ochna calodendron Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and Phenylpropanoids|Shikimates and PhenylpropanoidsStilbenoids|StilbenoidsOligomeric stibenes|Chalcones

Molecular Properties

Total atom number158
Heavy atom number96
Bond count108
Number of carbons75
Minimal number of rings13
Maximal number of rings14

Molecular Descriptors

NP-likeness score 1.01
Alogp11.16
Alogp2124.59
Apol 190.1832
Bpol 75.4428
EccentricConnectivityIndexDescriptor 3346
FmfDescriptor 0.8125
Fsp3 0.1733
FragmentComplexityDescriptor 19780.21
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 4
WienerPathNumber41767
Xlogp 10.478
ZagrebIndex 540
TopoPSA 385.51