(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
PubChem CID: 102060704
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| Compound Synonyms | CHEMBL3763943 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC4CCC(C)C(C12)C43 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CC[C@H][C@@]C6=O))C)[C@H]C=O)C=C[C@H][C@@]6[C@@H]C%10)OCC6)O))))C)))C))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3OCCC4CCC(O)C(C12)C43 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H28O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2CC3OCCC4C=CC(=O)C(C12)C43 |
| Inchi Key | XAVWKOCZAFFPBV-IFGFLWCJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javanicin b |
| Esol Class | Soluble |
| Functional Groups | CC(O)OC, CC=C(OC)C(C)=O, COC(C(C)=O)=C(C)C |
| Compound Name | (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione |
| Exact Mass | 376.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 376.4 |
| 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/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1 |
| Smiles | CC1=C(C(=O)[C@@H]2[C@@]3([C@H](CC=C(C3=O)OC)C[C@@H]4[C@]2([C@H]1CC(O4)O)C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Source_db:npass_chem_all