Neodulin
PubChem CID: 100179
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| Compound Synonyms | Neodulin, Edulin, (l)-Neodulin, 13401-64-4, 7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene, Edulen, NSC 356827, 238-67-5, 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)furo(3,2-g)(1)benzopyran, 6a,12a-dihydro-, (-)-, 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)furo(3,2-g)(1)benzopyran, 6a,12a-dihydro-, (6aR-cis)-, CHEBI:187274, LMPK12070037, DB-046274 |
|---|---|
| Topological Polar Surface Area | 50.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7,11,17,19,23-pentaoxahexacyclo[11.10.0.02,10.04,8.014,22.016,20]tricosa-2(10),3,5,8,14,16(20),21-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZDPNKZCXYBWLM-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.533 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.859 |
| Compound Name | Neodulin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.357100495652174 |
| Inchi | InChI=1S/C18H12O5/c1-2-19-13-5-14-11(3-9(1)13)18-12(7-20-14)10-4-16-17(22-8-21-16)6-15(10)23-18/h1-6,12,18H,7-8H2 |
| Smiles | C1C2C(C3=C(O1)C=C4C(=C3)C=CO4)OC5=CC6=C(C=C25)OCO6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gratiola Monnieri (Plant) Rel Props:Reference: