Corchoionoside C
PubChem CID: 10317980
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| Compound Synonyms | Corchoionoside C, 185414-25-9, (6S,9S)-Roseoside, (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one, 6S,9S-ROSEOSIDE, CHEMBL444196, DTXSID101316706, HY-N3622, AKOS040761526, MC44381, DA-48703, FS-10509, CS-0023953 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Megastigmanes |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))C)))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(CCCOC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H30O8 |
| Scaffold Graph Node Bond Level | O=C1C=CC(C=CCOC2CCCCO2)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SWYRVCGNMNAFEK-PUVRWCMWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.959 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.052 |
| Synonyms | corchoionoside c |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C, CC(=O)C=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Corchoionoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2444342 |
| Inchi | InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cibotium Barometz (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Oldenlandia Umbellata (Plant) Rel Props:Source_db:npass_chem_all