Zygadenine
PubChem CID: 442987
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| Compound Synonyms | Zygadenine, Zygadenin, 545-45-9, UNII-0N72U4OAF7, 0N72U4OAF7, (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol, Cevane-3,4,14,15,16,20-hexol, 4,9-epoxy-, (3beta,4alpha,15alpha,16beta)-, C10831, ZYGADENINE [MI], CHEBI:10130, DTXSID40969682, NS00094293, 4,9-Epoxycevane-3,4,14,15,16,20-hexol, Q27108597, CEVANE-3,4,14,15,16,20-HEXOL, 4,9-EPOXY-, (3.BETA.,4.ALPHA.,15.ALPHA.,16.BETA.)- |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,22,23-hexol |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPNDUIMQBJIGQS-IDFKWMMPSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.324 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.268 |
| Compound Name | Zygadenine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 493.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 493.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 493.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.862723800000001 |
| Inchi | InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients