Cagayanine
PubChem CID: 21769823
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| Compound Synonyms | cagayanine, (5S,6S,7R)-5-(1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(f)(1,3)benzodioxole, (5S,6S,7R)-5-(1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole, CHEMBL407726 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,6S,7R)-5-(1,3-benzodioxol-5-yl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOKNRILGECSRHN-JGRMJRGVSA-N |
| Fcsp3 | 0.4 |
| Logs | -6.679 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.219 |
| Compound Name | Cagayanine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2295312 |
| Inchi | InChI=1S/C20H20O4/c1-11-5-14-7-18-19(24-10-23-18)8-15(14)20(12(11)2)13-3-4-16-17(6-13)22-9-21-16/h3-4,6-8,11-12,20H,5,9-10H2,1-2H3/t11-,12+,20+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@@H]([C@H]1C)C4=CC5=C(C=C4)OCO5)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all