Granulatin
PubChem CID: 5379546
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| Compound Synonyms | Granulatin, Methyl virensate, NSC657327, 69306-81-6, NSC-657327, CHEMBL177021, DTXSID80418846, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-, methyl ester, 4-Formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid methyl ester, methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate, 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 4-formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-, methyl ester, Methyl 10-Formyl-3,9-Dihydroxy-1,4,7-Trimethyl-6-Oxobenzo(B)(1,4)Benzodioxepine-2-Carboxylate, DTXCID90369693, CHEBI:216415, BDBM50056911, NCI60_019854, methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxo-benzo[b][1,4]benzodioxepine-2-carboxylate, methyl 10-ormyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate, Methyl 4-formyl-3,8-dihydroxy-1,6,9-trimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylate # |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | methyl 10-formyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C19H16O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTAATVDZOHXHBE-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.144 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.521 |
| Compound Name | Granulatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.085 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.635528688888889 |
| Inchi | InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Vaginans (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Piper Schmidtii (Plant) Rel Props:Source_db:npass_chem_all