Niazimicin A
PubChem CID: 10247749
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| Compound Synonyms | 147821-49-6, Niazimicin A, HY-N8503, AKOS040762116, CS-0145192 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Deep Smiles | CCOC=S)NCcccccc6))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | O-ethyl N-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]carbamothioate |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO6S |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JOSHUAQJVMGTGS-NBUQLFNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -3.12 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.581 |
| Synonyms | Niazimicine, O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (e)-O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl 4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(alpha-L-rhamnosyloxy)benzyl]thiocarbamate, (Z)-O-Ethyl-4-[(α-L-rhamnosyloxy)benzyl]thiocarbamate, Niazimicin a, Niazimicin b, Niazimicine a, Niazimicine b, Niazimicin, niazimicin |
| Esol Class | Soluble |
| Functional Groups | CNC(=S)OC, CO, cO[C@@H](C)OC |
| Compound Name | Niazimicin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.125 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 357.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5884536000000007 |
| Inchi | InChI=1S/C16H23NO6S/c1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)/t9-,12-,13+,14+,15-/m0/s1 |
| Smiles | CCOC(=S)NCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Phenolic glycosides |
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FOUND_INto/from Senecio Zoellneri (Plant) Rel Props:Reference: - 195. Outgoing r'ship
FOUND_INto/from Senna Alata (Plant) Rel Props:Reference: - 196. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 197. Outgoing r'ship
FOUND_INto/from Smilax Glabra (Plant) Rel Props:Reference: - 198. Outgoing r'ship
FOUND_INto/from Stephania Glabra (Plant) Rel Props:Reference: - 199. Outgoing r'ship
FOUND_INto/from Swertia Alata (Plant) Rel Props:Reference: - 200. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Reference: - 201. Outgoing r'ship
FOUND_INto/from Terminalia Alata (Plant) Rel Props:Reference: - 202. Outgoing r'ship
FOUND_INto/from Thomandersia Laurifolia (Plant) Rel Props:Reference: - 203. Outgoing r'ship
FOUND_INto/from Thunbergia Alata (Plant) Rel Props:Reference: - 204. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Reference: - 205. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrinum (Plant) Rel Props:Reference: - 206. Outgoing r'ship
FOUND_INto/from Trifolium Alexandrium (Plant) Rel Props:Reference: - 207. Outgoing r'ship
FOUND_INto/from Trifolium Apertum (Plant) Rel Props:Reference: - 208. Outgoing r'ship
FOUND_INto/from Trifolium Diffusum (Plant) Rel Props:Reference: - 209. Outgoing r'ship
FOUND_INto/from Trifolium Dubium (Plant) Rel Props:Reference: - 210. Outgoing r'ship
FOUND_INto/from Trifolium Fragiferum (Plant) Rel Props:Reference: - 211. Outgoing r'ship
FOUND_INto/from Trifolium Fruticosa (Plant) Rel Props:Reference: - 212. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Reference: - 213. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Reference: - 214. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Reference: - 215. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference: - 216. Outgoing r'ship
FOUND_INto/from Trifolium Pretense (Plant) Rel Props:Reference: - 217. Outgoing r'ship
FOUND_INto/from Trifolium Repens (Plant) Rel Props:Reference: - 218. Outgoing r'ship
FOUND_INto/from Trifolium Resupinatum (Plant) Rel Props:Reference: - 219. Outgoing r'ship
FOUND_INto/from Trifolium Strepens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 220. Outgoing r'ship
FOUND_INto/from Trifolium Subterraneum (Plant) Rel Props:Reference: - 221. Outgoing r'ship
FOUND_INto/from Ulmus Glabra (Plant) Rel Props:Reference: - 222. Outgoing r'ship
FOUND_INto/from Virola Oleifera (Plant) Rel Props:Reference: - 223. Outgoing r'ship
FOUND_INto/from Waldheimia Glabra (Plant) Rel Props:Reference: