Chantriolide A
PubChem CID: 11061677
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| Compound Synonyms | Chantriolide A, [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-Acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(1S,2S,4S,5R,7S,9S,10R,11S,12S,14S,15S,16R,19S)-10-acetyloxy-5-hydroxy-11,15-dimethyl-16-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-17-oxo-3,8-dioxahexacyclo[10.7.0.02,4.05,11.07,9.015,19]nonadecan-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C38H52O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USPJZXFXCUYTIH-OILQBTDASA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.42 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.075 |
| Compound Name | Chantriolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.326 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 764.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4304716000000015 |
| Inchi | InChI=1S/C38H52O16/c1-13-7-21(52-34(46)17(13)12-48-35-29(45)28(44)27(43)23(11-39)53-35)14(2)26-20(42)8-18-25-19(9-24(36(18,26)5)49-15(3)40)37(6)32(50-16(4)41)30-22(51-30)10-38(37,47)33-31(25)54-33/h14,18-19,21-33,35,39,43-45,47H,7-12H2,1-6H3/t14-,18+,19+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30+,31+,32+,33+,35-,36-,37+,38+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C(=O)C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)O)OC(=O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients