Armenin-B
PubChem CID: 21580159
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| Compound Synonyms | armenin-B, CHEMBL470873, BDBM50242105, (2S,3S,3aR,5R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P06746 |
| Iupac Name | (2S,3S,3aR,5R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT59 |
| Xlogp | 3.6 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSPDVRMNHFFRCE-JDEKTIPCSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.619 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.85 |
| Compound Name | Armenin-B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2325298444444455 |
| Inchi | InChI=1S/C21H24O6/c1-5-8-21-10-16(23-3)17(22)19(24-4)20(21)27-18(12(21)2)13-6-7-14-15(9-13)26-11-25-14/h5-7,9,12,16,18H,1,8,10-11H2,2-4H3/t12-,16-,18+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C(C(=O)[C@@H](C[C@]12CC=C)OC)OC)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Splendens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all