CID 14163580
PubChem CID: 14163580
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)CC12CCCC1C2CCCC12CC2 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OC[C@@][C@@H]OC=O)C)))C[C@H][C@@][C@H]6CCC[C@]%10CO3)))))))C[C@H]OC5=O)))ccocc5))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)CC12CCCC1C2CCCC12CO2 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H28O7 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)CC12CCCC1C2CCCC12CO2 |
| Inchi Key | VBPDFHXDMUNMDH-UYUQIPAXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | teupolin ii |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O, C[C@@]1(C)CO1, coc |
| Compound Name | CID 14163580 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H28O7/c1-13-8-18(28-14(2)24)22(11-23)17(4-3-6-20(22)12-27-20)21(13)9-16(29-19(21)25)15-5-7-26-10-15/h5,7,10,13,16-18,23H,3-4,6,8-9,11-12H2,1-2H3/t13-,16+,17-,18+,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)CO)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:ISBN:9788185042114