Candidin
PubChem CID: 24836139
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CANDIDIN, 1405-90-9, Amphotericin B, 8,9-dideoxy-10-hydroxy-7-oxo-, EINECS 215-788-3, UNII-1N0J75483Y, Candidin (Streptomyces), 8,9-Dideoxy-10-hydroxy-7-oxoamphotericin B, CANDIDIN [MI], 1N0J75483Y, 7-oxo-7-deoxy-28,29-didehydronystatin, (1S,3R,4R,9S,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, (10R)-8,9-Dideoxy-10-hydroxy-7-oxoamphotericin B, AMPHOTERICIN B, 8,9-DIDEOXY-10-HYDROXY-7-OXO-, (10R)-, (1S,3R,4R,9S,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, (1S,3R,4R,9S,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy)-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate, (1S,3R,4R,9S,11R,15S,16R,17R,18S,33R,35S,36R,37S)-33-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate, IBRQTOKMQLIMRF-KACBBQTFSA-N, Q27252621, 215-788-3 |
|---|---|
| Topological Polar Surface Area | 316.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,3R,4R,9S,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,9,11,17,37-heptahydroxy-15,16,18-trimethyl-7,13-dioxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C47H71NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBRQTOKMQLIMRF-KACBBQTFSA-N |
| Fcsp3 | 0.6382978723404256 |
| Logs | -2.915 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.451 |
| Compound Name | Candidin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 921.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 921.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 922.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -5.094265000000006 |
| Inchi | InChI=1S/C47H71NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-30,32-38,40-44,46,50-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 |
| Smiles | C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CCC(=O)C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Source_db:npass_chem_all