3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
PubChem CID: 46886883
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1096299 |
|---|---|
| Topological Polar Surface Area | 551.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C48H34O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJRQQBXXONRXEA-AAUHFVRHSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.615 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.566 |
| Compound Name | 3-[6-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(2,3,4,5-tetrahydroxybenzoyl)oxy-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxycarbonyl]-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1122.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.1 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1122.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.194361600000004 |
| Inchi | InChI=1S/C48H34O32/c49-16-2-11(3-17(50)28(16)57)43(69)80-48-41(79-47(73)15-8-22(55)33(62)37(66)38(15)75-23-4-10(42(67)68)1-18(51)29(23)58)40(78-46(72)14-7-21(54)32(61)36(65)27(14)56)39-24(76-48)9-74-44(70)12-5-19(52)30(59)34(63)25(12)26-13(45(71)77-39)6-20(53)31(60)35(26)64/h1-8,24,39-41,48-66H,9H2,(H,67,68)/t24-,39-,40+,41-,48+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Nilotica (Plant) Rel Props:Source_db:cmaup_ingredients