Veratran D
PubChem CID: 56843205
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| Compound Synonyms | Cevadilla, Sabacide, Veratrin, Caustic barley, Sabane dust, Veratran D, Sabadilla alkaloids, Veratrin [German], Asagraea officinalis, Caswell No. 728, UNII-08TH0Z765Z, ENT 123, 08TH0Z765Z, EPA Pesticide Chemical Code 002201 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 339.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| 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.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 | 90.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| 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, [(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 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C68H100N2O20 |
| Inchi Key | VRNFXUOQGOAQBZ-DYXAMGHASA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | veratrin |
| Functional Groups | C/C=C(/C)C(=O)OC, CN(C)C, CO, C[C@](C)(O)OC, cC(=O)OC, cOC |
| Compound Name | Veratran D |
| Exact Mass | 1264.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1264.69 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1265.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H51NO11.C32H49NO9/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, 1-6-18(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/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3, 6,17,19-24,34,36-40H,7-16H2,1-5H3/b, 18-6-/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-, 17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m00/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.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 | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Caltha Palustris (Plant) Rel Props:Reference:ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Reference:ISBN:9780387706375