Germerine
PubChem CID: 91800232
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| Compound Synonyms | Germerine, UNII-9V3T5CCW5U, 9V3T5CCW5U, 508-67-8, [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-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, Cevane-3,4,7,14,15,16,20-heptol, 4,9-epoxy-, 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), (3beta(S),4alpha,7alpha,15alpha(R),16beta)-, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 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-, 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-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE), ((1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-10,12,14,16,23-pentahydroxy-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, (1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-(((2R)-2-methylbutanoyl)oxy)-24-oxa-4-azaheptacyclo(12.12.0.0,.0,.0,.0,.0,)hexacosan-22-yl (2S)-2-hydroxy-2-methylbutanoic acid, (1S,2S,6S,9S,10R,11R,12R,13S,14S,15S,16R,18S,19S,22S,23S,25R)-10,12,14,16,23-Pentahydroxy-6,10,19-trimethyl-13-{[(2R)-2-methylbutanoyl]oxy}-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl (2S)-2-hydroxy-2-methylbutanoic acid, CHEBI:229128, Q27273265, CEVANE-3,4,7,14,15,16,20-HEPTOL, 4,9-EPOXY-, 3-((2S)-2-HYDROXY-2-METHYLBUTANOATE) 15-((2R)-2-METHYLBUTANOATE), (3BETA,4ALPHA,7ALPHA,15ALPHA,16BETA)-, CEVANE-3BETA,4BETA,7ALPHA,14,15ALPHA,16BETA,20-HEPTOL, 4,9-EPOXY-, 15-((+)-2-HYDROXY-2-METHYLBUTYRATE) 3-((-)-2-METHYLBUTYRATE) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]O)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 | 49.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;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)-10,12,14,16,23-pentahydroxy-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 |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H59NO11 |
| Scaffold Graph Node Bond Level | C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOBMMOBXVRRLOS-BZMUIYTCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.945945945945946 |
| Logs | -3.721 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.633 |
| Synonyms | germerine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC |
| Compound Name | Germerine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 693.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 693.409 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 693.9 |
| 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 |
| Esol | -4.8488250000000015 |
| Inchi | InChI=1S/C37H59NO11/c1-8-19(4)30(41)48-29-27(40)26-20(17-38-16-18(3)10-11-24(38)34(26,7)44)21-15-35-28(36(21,29)45)22(39)14-23-32(35,5)13-12-25(37(23,46)49-35)47-31(42)33(6,43)9-2/h18-29,39-40,43-46H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23-,24-,25-,26+,27+,28+,29-,32-,33-,34+,35+,36-,37+/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)O)O)O |
| Nring | 7.0 |
| 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 Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Reference:ISBN:9788172362140