Latifolian B
PubChem CID: 11353316
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| Compound Synonyms | Latifolian B, (1S,9R,17S)-4-Methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol, 2,2,2-trifluoroacetate, (1S,9R,17S)-4-methoxy-1-azoniahexacyclo(15.8.0.01,9.02,7.010,15.018,23)pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol, 2,2,2-trifluoroacetate, CHEMBL541166, MYYPZJCCSUNJKI-OCKLZYFZSA-N, 862772-87-0 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P53779 |
| Iupac Name | (1S,9R,17S)-4-methoxy-1-azoniahexacyclo[15.8.0.01,9.02,7.010,15.018,23]pentacosa-2,4,6,10,12,14,18,20,22-nonaene-5,12,13,20,21-pentol, 2,2,2-trifluoroacetate |
| Prediction Hob | 0.0 |
| Target Id | NPT3207 |
| Molecular Formula | C27H24F3NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYYPZJCCSUNJKI-OCKLZYFZSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -2.821 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.612 |
| Compound Name | Latifolian B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 547.145 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 547.145 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 547.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5813268615384635 |
| Inchi | InChI=1S/C25H23NO6.C2HF3O2/c1-32-25-11-17-14(8-24(25)31)5-19-16-10-23(30)21(28)7-13(16)4-18-15-9-22(29)20(27)6-12(15)2-3-26(17,18)19, 3-2(4,5)1(6)7/h6-11,18-19H,2-5H2,1H3,(H4-,27,28,29,30,31), (H,6,7)/t18-,19+,26-, /m0./s1 |
| Smiles | COC1=C(C=C2C[C@@H]3C4=CC(=C(C=C4C[C@@H]5[N@@+]3(C2=C1)CCC6=CC(=C(C=C56)O)O)O)O)O.C(=O)(C(F)(F)F)[O-] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all