(1S,4R,5R,6R,7S,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-9-one
PubChem CID: 101320289
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCC24C(C1)CC1CCCCC1C34 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H][C@H]C)C[C@@H][C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)[C@@H]C)[C@H][C@@]6OC7))O))O))))))C))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCC3OCC24C(CC2CCCCC2C34)O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,5R,6R,7S,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-9-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O7 |
| Scaffold Graph Node Bond Level | O=C1CC2CCC3OCC24C(CC2CCCCC2C34)O1 |
| Inchi Key | JDJXPFSXCMQREH-WJZOWIKTSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | shinjulactone d |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@](C)(C)O |
| Compound Name | (1S,4R,5R,6R,7S,11R,13S,14R,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-9-one |
| Exact Mass | 382.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 382.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8-13,15-17,21,23-25H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H]([C@@H]([C@@H]4CC(=O)O3)C)O)(OC5)O)C)O)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:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Reference:ISBN:9788185042145