Veratridine
PubChem CID: 6280
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| Compound Synonyms | veratridine, 71-62-5, veratridin, 3-Veratroylveracevine, Veratrine (amorphous), Veratrine (amorphous) (VAN), CHEBI:28051, HSDB 4078, M4BNP1KR7W, NSC 7524, EINECS 200-758-4, 3-Veratroylveracevin, BRN 0078875, VERATRIDINE [MI], VERATRIDINE [HSDB], Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3beta,4alpha,16beta)-, DTXSID2058467, NIOSH/FL5630000, 4,9-Epoxycevane-3,4,12,14,16,17,20-heptol 3-(3,4-dimethoxybenzoate), 5-21-13-00709 (Beilstein Handbook Reference), Cevane-3-beta,4-alpha,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), FL56300000, 4beta,12,14,16beta,17,20-hexahydroxy-4alpha,9-epoxycevan-3beta-yl 3,4-dimethoxybenzoate, VERATRINE [AMORPHOUS], NSC7524, NSC-7524, 4,9-Epoxycevane-3-beta,4-beta,12,14,16-beta,17,20-heptol 3-veratrate, Cevane-3-beta,4-beta,12,14,16-beta,17,20-heptol, 4,9-epoxy-, 3-veratrate, (3.BETA.,4.ALPHA.,16.BETA.)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-(3,4-DIMETHOXYBENZOATE), (3.BETA.,4.BETA.,16.BETA.)-4,12,14,16,17,20-HEXAHYDROXY-4,9-EPOXYCEVAN-3YL 3,4-DIMETHOXYBENZOATE, [(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] 3,4-dimethoxybenzoate, UNII-M4BNP1KR7W, C36H51NO11, (1R,10R,11S,12S,14R,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 3,4-dimethoxybenzoate, (1R,10R,11S,12S,14R,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 3,4-dimethoxybenzoate, 3Veratroylveracevine, Cevane-3,4,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(3,4-dimethoxybenzoate), (3ss,4a,16ss)-, Veratridine (6CI,7CI,8CI), 3-Veratroylveracevine, NSC 7524, Veracevine, veratrate, Veratridine (Standard), 4,9-Epoxycevane-3beta,4alpha,12,14,16beta,17,20-heptol 3-veratrate, SCHEMBL50074, BSPBio_001515, CHEMBL439496, GTPL2626, HY-N6691R, FVECELJHCSPHKY-YFUMOZOISA-N, DTXCID801768835, HMS1791L17, HMS1989L17, HMS3402L17, HY-N6691, BDBM50214776, HB1006, AKOS024457334, CCG-208285, FV34892, NCGC00163144-03, 1ST40017, DA-58985, MS-31063, NCI60_041647, CS-0029015, G13895, Q721202, BRD-K60923938-001-02-8, 4,9Epoxycevane3,4,12,14,16,17,20heptol 3(3,4dimethoxybenzoate), 4,9Epoxycevane3beta,4alpha,12,14,16beta,17,20heptol 3veratrate, 4alpha,9-Epoxy-3beta-veratroyloxy-5beta-cevan-4beta, 12,14,16beta,17,20-hexaol, Cevane3beta,4alpha,12,14,16beta,17,20heptol, 4,9epoxy, 3(3,4dimethoxybenzoate), (3BETA,4ALPHA,16BETA)-4,9-EPOXYCEVANE-3,4,12,14,16,17,20-HEPTOL 3-(3,4-DIMETHOXYBENZOATE), (3BETA,4BETA,16BETA)-4,12,14,16,17,20-HEXAHYDROXY-4,9-EPOXYCEVAN-3YL 3,4-DIMETHOXYBENZOATE, Cevane3,4,12,14,16,17,20heptol, 4,9epoxy, 3(3,4dimethoxybenzoate), (3beta,4alpha,16beta) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2C3CCC4C5CCC6CC7CCCCC7CC6C5CC24CC13)C1CCCCC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | COcccccc6OC))))C=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 |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)C1CCCCC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| 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] 3,4-dimethoxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H51NO11 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C3CCC4C5CCC6CC7CCCCN7CC6C5CC42OC13)c1ccccc1 |
| Inchi Key | FVECELJHCSPHKY-YFUMOZOISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | veratridine, veratrine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, C[C@](C)(O)OC, cC(=O)OC, cOC |
| Compound Name | Veratridine |
| Exact Mass | 673.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.346 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 673.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20121251