Q105169826

[object Object]
Name(2r,9s,10s,11s,12s)-12-(3,5-dihydroxyphenyl)-2-[(r)-[(1s,2r,3r,9s,10s,17s)-3-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaen-6-yl](4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.0³,⁸.0¹³,¹⁷]heptadeca-1(16),3,5,7,13(17),14-hexaene-5,7,14,16-tetrol
WikidataQ105169826
Mol. formulaC98H74O21
CAS registry number-
Mol. weight1587.6272

Representations

Temporary LOTUS idLTS0234200
Name(2r,9s,10s,11s,12s)-12-(3,5-dihydroxyphenyl)-2-[(r)-[(1s,2r,3r,9s,10s,17s)-3-[(2r,3r)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaen-6-yl](4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.0³,⁸.0¹³,¹⁷]heptadeca-1(16),3,5,7,13(17),14-hexaene-5,7,14,16-tetrol
Canonical SMILESOc1ccc([C@H]2Oc3c4c5c(c(O)c3[C@@H](c3ccc(O)cc3)[C@@H]3c6cc(O)cc(O)c6[C@H](c6ccc(O)cc6)[C@H]6c7c(c(O)cc(O)c73)[C@H](c3cc(O)cc(O)c3)[C@H]6c3ccc(O)cc3)[C@@H](c3cc(O)cc6c3[C@@H](c3cc(O)cc(O)c3)[C@H](c3ccc(O)cc3)O6)[C@H](c3ccc(O)cc3)[C@H]5[C@@H](c3ccc(O)cc3)c3c(O)cc(O)cc3[C@@H]42)cc1
2D SMILESOc1ccc(C2Oc3cc(O)cc(C4c5c(O)c(C(c6ccc(O)cc6)C6c7cc(O)cc(O)c7C(c7ccc(O)cc7)C7c8c6c(O)cc(O)c8C(c6cc(O)cc(O)c6)C7c6ccc(O)cc6)c6c7c5C(C(c5ccc(O)cc5)c5c(O)cc(O)cc5C7C(c5ccc(O)cc5)O6)C4c4ccc(O)cc4)c3C2c2cc(O)cc(O)c2)cc1
IUPAC name(2R,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[(1S,2R,3R,9S,10S,17S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0⁴,¹⁸.0⁷,¹⁹.0¹¹,¹⁶]nonadeca-4(18),5,7(19),11,13,15-hexaen-6-yl](4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.0³,⁸.0¹³,¹⁷]heptadeca-1(16),3,5,7,13(17),14-hexaene-5,7,14,16-tetrol
InChIInChI=1S/C98H74O21/c99-51-15-1-42(2-16-51)73-78(49-29-58(106)33-59(107)30-49)86-70(115)41-71(116)87-83(65-35-62(110)38-68(113)80(65)74(88(73)90(86)87)43-3-17-52(100)18-4-43)77(46-9-23-55(103)24-10-46)94-95(117)92-84(67-37-64(112)40-72-82(67)79(50-31-60(108)34-61(109)32-50)96(118-72)47-11-25-56(104)26-12-47)76(45-7-21-54(102)22-8-45)89-75(44-5-19-53(101)20-6-44)81-66(36-63(111)39-69(81)114)85-93(91(89)92)98(94)119-97(85)48-13-27-57(105)28-14-48/h1-41,73-79,83-85,88-89,96-97,99-117H/t73-,74+,75+,76+,77+,78-,79-,83+,84+,85+,88+,89-,96+,97-/m1/s1
InChIKeyMPYIPPPGBBPHFM-IZBFEWCLSA-N
Deep SMILEScould not be computed
Murcko FrameworkO1c2cccc(c2C(c3ccccc3)C1c4ccccc4)C5c6cc(c7OC(c8ccccc8)C9c%10ccccc%10C(c%11ccccc%11)C(c6c79)C5c%12ccccc%12)C(c%13ccccc%13)C%14c%15ccccc%15C(c%16ccccc%16)C%17c%18c(cccc%18%14)C(c%19ccccc%19)C%17c%20ccccc%20

Organism taxonomy


KingdomPhylumFamilyGenusSpeciesLink to taxonomy
 Plantae  Tracheophyta  Dipterocarpaceae  Vatica  Vatica rassak 
Ref:

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsStilbenoidsOligomeric stibenes

Molecular Properties

Total atom number193
Heavy atom number119
Bond count138
Number of carbons98
Minimal number of rings20
Maximal number of rings47

Molecular Descriptors

NP-likeness score 1
Alogp17.43
Alogp2303.83
Apol 238.6647
Bpol 84.7293
EccentricConnectivityIndexDescriptor 4793
FmfDescriptor 0.8403
Fsp3 0.1429
FragmentComplexityDescriptor 30902.21
PetitjeanNumber 0.4783
LipinskiRuleOf5Failures 4
WienerPathNumber68517
Xlogp 14.856
ZagrebIndex 704
TopoPSA 402.83