Andromedol
PubChem CID: 3511
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| Compound Synonyms | grayanotoxin III, Andromedol, 4678-45-9, NSC323778, SCHEMBL1008213, CHEMBL1981629, Grayanotoxane-3,6,10,14,16-hexol, Grayanotoxane-3,6,10,14,16-hexol, (3.beta.,6.beta.,14R)-, WLN: L E5 B765 A 1B P BXTJ AQ DQ EQ F1 F1 GQ JQ J1 OQ O1, 7,4,8,11,11a,12(1H)-hexol, dodecahydro-, 1,4,8-tetramethyl-, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWMFRQKICHXLSH-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.486 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.584 |
| Synonyms | GTX-III, 10-Epi-grayanotoxin III |
| Compound Name | Andromedol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.3071132000000003 |
| Inchi | InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3 |
| Smiles | CC1(C(CC2C1(C(CC34CC(C(C3O)CCC4C2(C)O)(C)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Leucothol and grayanotoxane diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all