[(10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162945100
Connections displayed (default: 10).
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| Topological Polar Surface Area | 525.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C46H36O30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXOYSAZBVCZIGP-YAHTUUELSA-N |
| Fcsp3 | 0.2391304347826087 |
| Logs | -1.856 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.326 |
| Compound Name | [(10R,11S)-10-[(14R,15R,19R)-2,3,4,7,8,9-hexahydroxy-12,17-dioxo-19-[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxyoxan-2-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1068.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1068.13 |
| Hydrogen Bond Acceptor Count | 30.0 |
| Molecular Weight | 1068.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.930742063157898 |
| Inchi | InChI=1S/C46H36O30/c47-12-1-8(2-13(48)26(12)53)41(65)73-18-7-71-42(66)9-3-14(49)27(54)31(58)19(9)20-10(4-15(50)28(55)32(20)59)43(67)74-37(18)39-38-25(46(70)40(64)30(57)17(52)6-72-46)24-23(45(69)75-38)22(34(61)36(63)35(24)62)21-11(44(68)76-39)5-16(51)29(56)33(21)60/h1-5,17-18,25,30,37-40,47-64,70H,6-7H2/t17-,18-,25+,30+,37+,38+,39-,40+,46+/m0/s1 |
| Smiles | C1[C@@H]([C@H]([C@H]([C@](O1)([C@H]2[C@@H]3[C@@H](OC(=O)C4=CC(=C(C(=C4C5=C(C2=C(C(=C5O)O)O)C(=O)O3)O)O)O)[C@H]6[C@H](COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argyranthemum Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Polygonifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hakea Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Meliosma Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients