Cassialactone
PubChem CID: 627638
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| Compound Synonyms | Cassialactone, SOTIRKODYDVBCJ-UHFFFAOYSA-N, 4,10,11-Trihydroxy-8-methoxy-4-methyl-4,5-dihydronaphtho[2,3-c]oxepin-1(3H)-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC2CC3CCCCC3CC12 |
| Deep Smiles | COcccccCCC)O)COC=O)c7cc%11cc%15)O)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzoxepines |
| Scaffold Graph Node Level | OC1OCCCC2CC3CCCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 440.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O6 |
| Scaffold Graph Node Bond Level | O=C1OCCCc2cc3ccccc3cc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOTIRKODYDVBCJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3125 |
| Logs | -3.703 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.254 |
| Synonyms | cassia-lactone, cassialactone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)OC, cO, cOC |
| Compound Name | Cassialactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 304.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5342112363636367 |
| Inchi | InChI=1S/C16H16O6/c1-16(20)6-9-3-8-4-10(21-2)5-11(17)12(8)14(18)13(9)15(19)22-7-16/h3-5,17-18,20H,6-7H2,1-2H3 |
| Smiles | CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)OC1)O)O)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Senna Obtusifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Senna Tora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all