Gentiside H
PubChem CID: 46899163
Connections displayed (default: 10).
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| Compound Synonyms | Gentiside H, ((18S)-18-methylicosyl) 2,3-dihydroxybenzoate, [(18S)-18-methylicosyl] 2,3-dihydroxybenzoate, CHEMBL1254351 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(18S)-18-methylicosyl] 2,3-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 11.8 |
| Molecular Formula | C28H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUMMJNOHRJORPD-DEOSSOPVSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.477 |
| Rotatable Bond Count | 21.0 |
| Logd | 4.594 |
| Compound Name | Gentiside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 448.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.796015599999999 |
| Inchi | InChI=1S/C28H48O4/c1-3-24(2)20-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-32-28(31)25-21-19-22-26(29)27(25)30/h19,21-22,24,29-30H,3-18,20,23H2,1-2H3/t24-/m0/s1 |
| Smiles | CC[C@H](C)CCCCCCCCCCCCCCCCCOC(=O)C1=C(C(=CC=C1)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Pinsapo (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Argentea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Antirrhinum Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Campestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrina Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Gentiana Rigescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Podocarpus Hallii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Sphenoclea Zeylanica (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Strychnos Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all