5,15-Dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),4,11,13,15,17-heptaene-7,9-dione
PubChem CID: 133561407
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| Compound Synonyms | CHEMBL4282357, BDBM50468029 |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,15-dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),4,11,13,15,17-heptaene-7,9-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT166 |
| Xlogp | 4.0 |
| Molecular Formula | C18H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHARNRTVXDAWSR-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.815 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.776 |
| Compound Name | 5,15-Dimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),4,11,13,15,17-heptaene-7,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.281652545454545 |
| Inchi | InChI=1S/C18H12O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-17(19)14-10(2)8-21-16(13)14/h3-8H,1-2H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C(=O)OC(=O)C4=C3OC=C4C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients