Neokadsuranin
PubChem CID: 44575997
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| Compound Synonyms | Neokadsuranin, kadsulignan L, 163660-06-8, (1R,17S,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene, (5S,6S,7R,8R,13AS)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-5,8-epoxybenzo[3,4]cycloocta[1,2-f][1,3]benzodioxole, CHEMBL485477, C23H26O7, FS-7934, Q15425792 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,17S,18S,19R)-9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C23H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RNIZTMIJCBCDBR-XJSVZPCESA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -5.996 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.763 |
| Compound Name | Neokadsuranin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.898614800000001 |
| Inchi | InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3/t10-,11+,18-,19+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]2C3=CC(=C(C(=C3C4=C(C5=C(C=C4[C@@H]1O2)OCO5)OC)OC)OC)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients