aglacin B
PubChem CID: 10071343
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| Compound Synonyms | aglacin B, CHEMBL491181 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,4R,9aS)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACOTVOLTWBSZAM-QINHECLXSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 7.0 |
| Compound Name | aglacin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.626733012903228 |
| Inchi | InChI=1S/C24H30O7/c1-25-17-9-14(10-18(26-2)22(17)28-4)20-16-12-31-11-15(16)7-13-8-19(27-3)23(29-5)24(30-6)21(13)20/h8-10,15-16,20H,7,11-12H2,1-6H3/t15-,16-,20+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3COC[C@H]3CC4=CC(=C(C(=C24)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