Grayanotoxin IX
PubChem CID: 15559569
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| Compound Synonyms | Grayanotoxin IX, CHEMBL4550337, NS00093896 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCC2CCC23CCC(CCC12)C3 |
| Np Classifier Class | Grayanotoxane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]CC[C@@H][C@@]6C=C7C)))C[C@@H]O)[C@][C@H]C7=C))C[C@@H]C5C)C))O))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1C2CCCC2CCC23CCC(CCC12)C3 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,10S,13S,16R)-3,4,6-trihydroxy-5,5,14-trimethyl-9-methylidene-16-tetracyclo[11.2.1.01,10.04,8]hexadec-14-enyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H32O5 |
| Scaffold Graph Node Bond Level | C=C1C2CCCC2CCC23C=CC(CCC12)C3 |
| Inchi Key | TZZUXVPBSMLDQC-FTRBOQHKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | acetylandromedienol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=CC, CO |
| Compound Name | Grayanotoxin IX |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H32O5/c1-11-9-21-10-18(25)22(26)16(8-17(24)20(22,4)5)12(2)15(21)7-6-14(11)19(21)27-13(3)23/h9,14-19,24-26H,2,6-8,10H2,1,3-5H3/t14-,15-,16-,17-,18+,19+,21+,22-/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C)O)O |
| 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 Rhododendron Ponticum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279