Cleistantoxin
PubChem CID: 71452884
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| Compound Synonyms | Cleistantoxin, (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-(2)benzofuro(6,5-f)(1,3)benzodioxol-8-one, (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one, CHEMBL2146936 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5R,5aR,8aR,9R)-9-(1,3-benzodioxol-5-yl)-5-hydroxy-4-methoxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTFKUBXSHHHPRX-QOQPWIFLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.759 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.676 |
| Compound Name | Cleistantoxin |
| 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 | -3.775582296551725 |
| Inchi | InChI=1S/C21H18O8/c1-24-20-17-10(5-14-19(20)29-8-28-14)15(16-11(18(17)22)6-25-21(16)23)9-2-3-12-13(4-9)27-7-26-12/h2-5,11,15-16,18,22H,6-8H2,1H3/t11-,15+,16-,18+/m0/s1 |
| Smiles | COC1=C2[C@@H]([C@H]3COC(=O)[C@@H]3[C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)O |
| 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;npass_chem_all