aglacin C
PubChem CID: 11741714
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| Compound Synonyms | aglacin C, CHEMBL491182 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,9aS)-4-(3,4-dimethoxyphenyl)-5,6,7-trimethoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C23H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKVVUMUMIOPICX-QINHECLXSA-N |
| Fcsp3 | 0.4782608695652174 |
| Rotatable Bond Count | 6.0 |
| Compound Name | aglacin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 400.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.545227096551725 |
| Inchi | InChI=1S/C23H28O6/c1-24-17-7-6-13(9-18(17)25-2)20-16-12-29-11-15(16)8-14-10-19(26-3)22(27-4)23(28-5)21(14)20/h6-7,9-10,15-16,20H,8,11-12H2,1-5H3/t15-,16-,20+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H]2[C@@H]3COC[C@H]3CC4=CC(=C(C(=C24)OC)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients