Q105015537

[object Object]
Name(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[(11r,12s,13r,31r,33s)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.0³,⁸.0¹¹,³³.0¹³,³¹.0¹⁶,²¹.0²²,²⁷]tetraconta-1(40),3,5,7,16(21),17,19,22,24,26,36,38-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoate
WikidataQ105015537
Mol. formulaC75H52O48
CAS registry number-
Mol. weight1721.1895

Representations

Temporary LOTUS idLTS0156955
Name(10r,11s,12r,13r,15r)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[(11r,12s,13r,31r,33s)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.0³,⁸.0¹¹,³³.0¹³,³¹.0¹⁶,²¹.0²²,²⁷]tetraconta-1(40),3,5,7,16(21),17,19,22,24,26,36,38-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoate
Canonical SMILESO=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(Oc3c(C(=O)O[C@@H]4[C@@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@@H]5OC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC[C@H]5O[C@H]4O)cc(O)c(O)c3O)c(O)c(O)c2Oc2cc1cc(O)c2O
2D SMILESO=C1OC2OC3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC3C(OC(=O)c3cc(O)c(O)c(O)c3)C2OC(=O)c2cc(Oc3c(C(=O)OC4C(O)OC5COC(=O)c6cc(O)c(O)c(O)c6-c6c(cc(O)c(O)c6O)C(=O)OC5C4OC(=O)c4cc(O)c(O)c(O)c4)cc(O)c(O)c3O)c(O)c(O)c2Oc2cc1cc(O)c2O
IUPAC name(10R,11S,12R,13R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-12-yl 2-{[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyloxy)-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.0³,⁸.0¹¹,³³.0¹³,³¹.0¹⁶,²¹.0²²,²⁷]tetraconta-1(40),3,5,7,16(21),17,19,22,24,26,36,38-dodecaen-6-yl]oxy}-3,4,5-trihydroxybenzoate
InChIInChI=1S/C75H52O48/c76-24-1-15(2-25(77)42(24)86)65(101)119-61-59-36(13-111-68(104)18-7-29(81)45(89)51(95)38(18)40-20(70(106)117-59)9-31(83)47(91)53(40)97)115-74(110)63(61)121-72(108)22-11-33(85)49(93)55(99)57(22)114-35-12-23-58(56(100)50(35)94)113-34-6-17(5-28(80)44(34)88)67(103)123-75-64(122-73(23)109)62(120-66(102)16-3-26(78)43(87)27(79)4-16)60-37(116-75)14-112-69(105)19-8-30(82)46(90)52(96)39(19)41-21(71(107)118-60)10-32(84)48(92)54(41)98/h1-12,36-37,59-64,74-100,110H,13-14H2/t36-,37-,59-,60-,61+,62+,63-,64-,74-,75+/m1/s1
InChIKeyGQQRKZYNJRNUDV-YHDRLSMHSA-N
Deep SMILEScould not be computed
Murcko FrameworkO(c1ccc2Oc3cccc(c3)COC4OC5COCc6ccccc6-c7ccccc7COC5C(OCc8ccccc8)C4OCc2c1)c9ccccc9COC%10COC%11COCc%12ccccc%12-c%13ccccc%13COC%11C%10OCc%14ccccc%14

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Tamaricaceae  Tamarix  Tamarix nilotica Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
Shikimates and PhenylpropanoidsPhenolic acids (C6-C1)Gallotannins

Molecular Properties

Total atom number175
Heavy atom number123
Bond count136
Number of carbons75
Minimal number of rings14
Maximal number of rings32

Molecular Descriptors

NP-likeness score 1.01
Alogp5.52
Alogp230.43
Apol 205.1692
Bpol 90.3768
EccentricConnectivityIndexDescriptor 6659
FmfDescriptor 0.7154
Fsp3 0.16
FragmentComplexityDescriptor 20338.48
PetitjeanNumber 0.4839
LipinskiRuleOf5Failures 5
WienerPathNumber99028
Xlogp 10.487
ZagrebIndex 692
TopoPSA 799.6