Solanine, hydrochloride
PubChem CID: 54605356
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| Compound Synonyms | NSC35611, Solanine, hydrochloride, CHEMBL4297009, WRIJIVBFTGMQSG-UHFFFAOYSA-N, NSC-35611 |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, hydrochloride |
| Prediction Hob | 0.0 |
| Molecular Formula | C45H74ClNO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUYXLQVIGMPDII-UHFFFAOYSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.268 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.027 |
| Compound Name | Solanine, hydrochloride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 903.475 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 903.475 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 904.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5643984000000035 |
| Inchi | InChI=1S/C45H73NO15.ClH/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42, /h7,19-21,23-43,47-55H,6,8-18H2,1-5H3, 1H |
| Smiles | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C.Cl |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients