Veratrine
PubChem CID: 5380394
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| Compound Synonyms | CEVADINE, veratrine, 62-59-9, Cevadin, Cevadene, Veratrine (crystallized) (VAN), EINECS 200-545-6, NSC 93767, BRN 0072445, Veratrine (crystallized), CEVADINE [MI], CEVADINE [WHO-DD], UNII-ERQ7M6C50B, ERQ7M6C50B, [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate, 4-21-00-06820 (Beilstein Handbook Reference), NSC-93767, (Z)-4-alpha,9-Epoxycevane-3-beta,4,12,14,16-beta,17,20-heptol 3-(2-methyl-2-butenoate), Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), (3beta(Z),4alpha,16beta)-, Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-, 8051-02-3, .alpha.-Veratrine, Cevadilla (Salt/Mix), (3.BETA.,4.ALPHA.,16.BETA.)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-((2Z)-2-METHYL-2-BUTENOATE), Caustic barley (Salt/Mix), DTXSID4058237, alpha-Veratrine, NSC93767, ((1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo(12.12.0.02,11.04,9.015,25.018,23.019,25)hexacosan-22-yl) (Z)-2-methylbut-2-enoate, Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-((2Z)-2-methyl-2-butenoate), (3.beta.,4.alpha.,16.beta.)-, Spectrum5_000608, Spectrum5_000732, BSPBio_002258, BSPBio_003121, SCHEMBL117846, CHEMBL2163790, DTXCID6032192, CHEBI:184034, DBUCFOVFALNEOO-HWBIYQLFSA-N, (Z)-4-.alpha.,9-Epoxycevane-3-.beta.,4,12,14,16-.beta.,17,20-heptol 3-(2-methyl-2-butenoate), CEVANE-3,4,12,14,16,17,20-HEPTOL, 4,9-EPOXY-, 3-(2-METHYL-2-BUTENOATE), (3.BETA.(Z),4.ALPHA.,16.BETA.)-, Cevane-3.beta.,4.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-((Z)-2-methylcrotonate), (Z)-, Cevane-3.beta.,4.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-, HY-N12093, s3250, AKOS040734629, Cevane-3beta,4beta,12,14,16beta,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-, IDI1_000856, NCGC00178282-01, NCGC00178282-02, DA-68562, CS-0891660, Q27277329, (3BETA,4ALPHA,16BETA)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-((2Z)-2-METHYL-2-BUTENOATE), 200-545-6, Cevadine (6CI,7CI), Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), [3ss(Z),4a,16ss]-, Cevane-3ss,4ss,12,14,16ss,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)- (8CI), Cevadin, NSC 93767, Cevane-3,4,12,14,16,17,20-heptol, 4,9-epox, Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-((2Z)-2-methyl-2-butenoate), (3beta,4alpha,16beta)-, Cevane-3beta,4beta,12,14,16beta,17,20-heptol, 4,9-epoxy-, 3-((Z)-2-methylcrotonate), (Z)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C/C=CC=O)O[C@H]CC[C@][C@H][C@]6O)O[C@@]5C[C@@][C@@][C@@H]5CC%10)))O)C[C@@H][C@][C@H]6CNC[C@@H]C)CC[C@H]6[C@@]%10C)O))))))))))O))O))))O)))))))C)))))))/C |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23S,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H49NO9 |
| Scaffold Graph Node Bond Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Inchi Key | DBUCFOVFALNEOO-HWBIYQLFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cevadine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CN(C)C, CO, C[C@](C)(O)OC |
| Compound Name | Veratrine |
| Exact Mass | 591.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 591.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 591.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Viridis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729