[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(16R,17S,18R,19R,21R)-4,5,6,9,10,11-hexahydroxy-17,18-bis[(3,4,5-trihydroxybenzoyl)oxy]-15,20,23-trioxapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12-heptaen-19-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 44575173
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL449414 |
|---|---|
| Topological Polar Surface Area | 843.0 |
| Hydrogen Bond Donor Count | 29.0 |
| Heavy Atom Count | 132.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(16R,17S,18R,19R,21R)-4,5,6,9,10,11-hexahydroxy-17,18-bis[(3,4,5-trihydroxybenzoyl)oxy]-15,20,23-trioxapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12-heptaen-19-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C82H56O50 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYVCMROWMXMBDJ-KGLDGZCVSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.93 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.435 |
| Compound Name | [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 2-[5-[[(16R,17S,18R,19R,21R)-4,5,6,9,10,11-hexahydroxy-17,18-bis[(3,4,5-trihydroxybenzoyl)oxy]-15,20,23-trioxapentacyclo[12.9.0.02,7.08,13.016,21]tricosa-1(14),2,4,6,8,10,12-heptaen-19-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1840.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1840.18 |
| Hydrogen Bond Acceptor Count | 50.0 |
| Molecular Weight | 1841.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.195035757575761 |
| Inchi | InChI=1S/C82H56O50/c83-26-1-16(2-27(84)47(26)95)73(112)127-69-67-39(14-120-65-19-7-31(88)50(98)57(105)41(19)42-20(66(65)125-67)8-32(89)51(99)58(42)106)123-81(71(69)129-74(113)17-3-28(85)48(96)29(86)4-17)131-75(114)18-5-30(87)49(97)38(6-18)122-64-25(13-37(94)56(104)63(64)111)80(119)132-82-72-70(128-78(117)23-11-35(92)54(102)61(109)45(23)46-24(79(118)130-72)12-36(93)55(103)62(46)110)68-40(124-82)15-121-76(115)21-9-33(90)52(100)59(107)43(21)44-22(77(116)126-68)10-34(91)53(101)60(44)108/h1-13,39-40,67-72,81-111H,14-15H2/t39-,40-,67-,68-,69+,70+,71-,72-,81-,82+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O[C@H]5[C@H]6[C@H]([C@H]7[C@H](O5)COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O6)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC2=C(O1)C1=CC(=C(C(=C1C1=C(C(=C(C=C12)O)O)O)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients