CID 163026401
PubChem CID: 163026401
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C40H52O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRISNZVTWBZYHP-PZDHXCTMSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.003 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.022 |
| Compound Name | CID 163026401 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 724.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 724.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.587732800000003 |
| Inchi | InChI=1S/C40H52O12/c1-33(2)7-5-21-37(15-49-27(43)25(33)37)23-19(41)11-17-13-35(23,31(47)51-21)29(45)39(17)9-10-40(39)18-12-20(42)24-36(14-18,30(40)46)32(48)52-22-6-8-34(3,4)26-28(44)50-16-38(22,24)26/h17-28,41-44H,5-16H2,1-4H3/t17-,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@H](C[C@@H]5C[C@]4(C(=O)[C@@]56CC[C@]67[C@@H]8C[C@@H]([C@@H]9[C@@](C8)(C7=O)C(=O)O[C@@H]1[C@@]93CO[C@H]([C@@H]3C(CC1)(C)C)O)O)C(=O)O2)O)C |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients