Maoyecrystal D
PubChem CID: 46883375
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Maoyecrystal D, (1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione, (1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione, CHEMBL1079530, 675603-38-0 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4S,8R,9R,12S,13S,14S,16S,17S)-9,14-dihydroxy-17-(hydroxymethyl)-7,7-dimethyl-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VXUVMWLQDKLAFV-YRJJVJJZSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.461 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.294 |
| Compound Name | Maoyecrystal D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.706009400000001 |
| Inchi | InChI=1S/C20H28O7/c1-18(2)4-3-12-20(8-26-16(24)14(18)20)13-11(22)5-9-6-19(13,17(25)27-12)15(23)10(9)7-21/h9-14,16,21-22,24H,3-8H2,1-2H3/t9-,10-,11+,12+,13-,14-,16-,19+,20+/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@@H]5CO)C(=O)O2)O)C |
| Nring | 5.0 |
| 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 Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients