Germitrine
PubChem CID: 90479349
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| Compound Synonyms | Germitrine, Germitrin, UNII-U1G91M951M, U1G91M951M, 560-48-5, BRN 0076383, 4-21-00-06809 (Beilstein Handbook Reference), Germine 3-(1)-2-methylbutyrate 7-acetate 15(d)-2-hydroxyl-2-methylbutyrate, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3.BETA.(S),4.ALPHA.,7.ALPHA.,15.ALPHA.(R),16.BETA.)-, Cevane-3-beta,4-beta,7-alpha,14,15-alpha,16-beta,20-heptol, 4,9-epoxy-, 7-acetate, 15-((+)-2-hydroxy-2-methylbutyrate) 3-((-)-2-methylbutyrate), CEVANE-3.BETA.,4.BETA.,7.ALPHA.,14,15.ALPHA.,16.BETA.,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE), Q27290558, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3.BETA.,4.ALPHA.,7.ALPHA.,15.ALPHA.,16.BETA.)-, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 3-(2-HYDROXY-2-METHYLBUTANOATE) 15-(2-METHYLBUTANOATE), (3BETA(S),4ALPHA,7ALPHA,15ALPHA(R),16BETA)-, CEVANE-3BETA,4BETA,7ALPHA,14,15ALPHA,16BETA,20-HEPTOL, 4,9-EPOXY-, 7-ACETATE 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 193.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))C[C@H][C@][C@]6C9)O[C@@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-16-acetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S)-2-hydroxy-2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H61NO12 |
| Scaffold Graph Node Bond Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Inchi Key | FLFCQWMYNRYARR-WBIXJPJDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | germitrine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC |
| Compound Name | Germitrine |
| Exact Mass | 735.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 735.419 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 735.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H61NO12/c1-9-20(4)32(43)51-31-29(42)28-22(18-40-17-19(3)11-12-26(40)36(28,8)46)23-16-37-30(38(23,31)47)24(49-21(5)41)15-25-34(37,6)14-13-27(39(25,48)52-37)50-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37+,38-,39+/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H](C[C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@](C)(CC)O)O)C)OC(=O)C)O)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 Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140