(1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione
PubChem CID: 10317384
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL164428 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4CC5C(C)CCC34C5C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@]5O)C=O)OC7))))))))C))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4CC5C(O)OCC43C5C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4CC5C(=O)OCC43C5C2C1 |
| Inchi Key | XCAPDGKSNAMUQC-XRFSQBOSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | shinjudilactone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO, COC(C)=O |
| Compound Name | (1S,5R,6R,7S,11R,13S,17S,18S,19R)-5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24COC(=O)[C@@]1([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O |
| 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 Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ailanthus Giraldii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ailanthus Glandulosus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ailanthus Integrifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ephedra Altissima (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pteris Altissima (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Scutellaria Altissima (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Solidago Altissima (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Reference: