Nesodine
PubChem CID: 6475455
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| Compound Synonyms | Nesodine, 2'-Hydroxy-5'',6''-dimethoxylythran-12-one, Lythran-12-one, 2'-hydroxy-5'',6''-dimethoxy-, (1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one, (1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo(15.7.1.18,12.02,7.019,24)hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one, CHEMBL498096, BDBM50480274 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 |
| Deep Smiles | COccOC))cccc6-ccc/C=CC=O)O[C@@H]C[C@@H]%12CCCCC[C@H]6C%10))))))))))))))ccc6O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Phenol ethers |
| Scaffold Graph Node Level | OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCC32)O1 |
| Classyfire Subclass | Anisoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,13Z,17S,19S)-9-hydroxy-5,6-dimethoxy-16-oxapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2(7),3,5,8,10,12(26),13-heptaen-15-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCC32)O1 |
| Inchi Key | FICKEVYMKDEOLD-CNQZXMBOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nesodine |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=CC(=O)OC, cO, cOC |
| Compound Name | Nesodine |
| Exact Mass | 434.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H30O5/c1-30-24-11-9-20-21-15-18(14-17-5-3-4-6-19(17)21)32-25(29)12-8-16-7-10-23(28)22(13-16)26(20)27(24)31-2/h7-13,17-19,21,28H,3-6,14-15H2,1-2H3/b12-8-/t17-,18-,19?,21+/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@H]4C3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Reference:ISBN:9788172360481