Derrisin
PubChem CID: 10274158
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| Compound Synonyms | Derrisin, (1S,5S,6R,14S)-5,6-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one, (1S,5S,6R,14S)-5,6-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo(12.8.0.03,12.04,9.015,20)docosa-3(12),4(9),10,15,17,19-hexaen-13-one, CHEMBL464885, 207591-73-9 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5S,6R,14S)-5,6-dihydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C23H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KANDATZVPJBSEB-HBCLNWRISA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.009 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.332 |
| Compound Name | Derrisin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.715461012903227 |
| Inchi | InChI=1S/C23H24O8/c1-23(2)22(26)20(25)18-12(31-23)6-5-10-19(24)17-11-7-14(27-3)15(28-4)8-13(11)29-9-16(17)30-21(10)18/h5-8,16-17,20,22,25-26H,9H2,1-4H3/t16-,17+,20+,22-/m1/s1 |
| Smiles | CC1([C@@H]([C@H](C2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients