(1S,2S,7R,9R,17R)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
PubChem CID: 14890459
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| Compound Synonyms | CHEMBL3763759 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | COC=CC[C@H][C@@]C6=O))C)[C@H]C=O)C=CC=CC=O)O[C@H]C%12)[C@]%106C)))))))C))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC(O)C3C4C(O)CCCC4CC(O1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2S,7R,9R,17R)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24O6 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC(=O)C3C4C(=O)C=CCC4CC(O1)C23 |
| Inchi Key | WZTFFOWLXLVKHV-QKKAGYGWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | javanicin i |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, COC1=C(C)C2=CC(=O)OCC2CC1=O |
| Compound Name | (1S,2S,7R,9R,17R)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O6/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/h7,9,11,14,18H,6,8H2,1-5H3/t11-,14-,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(C1=CC(=O)O4)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 Aerva Javanica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bischofia Javanica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cissus Javanica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cnesmone Javanica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Emilia Javanica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hydrocotyle Javanica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ixora Javanica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Jackiella Javanica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lippia Javanica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Parkia Javanica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Picrasma Crenata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Picrasma Excelsa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Source_db:npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rhus Javanica (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Sambucus Javanica (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Sesbania Javanica (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Reference: