Neocleistantoxin
PubChem CID: 71461796
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Neocleistantoxin, (1R,11R,12R,15R)-11-(1,3-benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo(10.2.1.02,10.04,8)pentadeca-2,4(8),9-trien-13-one, (1R,11R,12R,15R)-11-(1,3-benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-one, CHEMBL2146937, (7R,8R,7'R,8'R)-7-hydroxy-6-methoxy-3, 4, 4,5-bis(methylenedioxy)-2,7'-cyclolignan-9',9-olide |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,11R,12R,15R)-11-(1,3-benzodioxol-5-yl)-15-(hydroxymethyl)-3-methoxy-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROTFEJQWSQLKSJ-QOQPWIFLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.963 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.954 |
| Compound Name | Neocleistantoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7095822965517247 |
| Inchi | InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)28-8-27-14)15(16-11(6-22)18(17)29-21(16)23)9-2-3-12-13(4-9)26-7-25-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 |
| Smiles | COC1=C2[C@H]3[C@H]([C@@H]([C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C(=O)O3)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients