Convallamaroside
PubChem CID: 441882
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| Compound Synonyms | Convallamaroside, 52591-05-6, DTXSID30331652, C08892, CHEBI:3864, DTXCID80282746, Q27106219 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 425.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CC(CC5CCC(CC6CCCCC6)CC5)CC(CC5CCCCC5CC5CCCCC5)C34)C2C1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]OCC=C)CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 84.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13S,14R,16R,18R)-16-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-14-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H94O27 |
| Scaffold Graph Node Bond Level | C=C(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 |
| Inchi Key | FNDDEEUISKKDMU-VQDATVTDSA-N |
| Rotatable Bond Count | 16.0 |
| Synonyms | convallamaroside |
| Functional Groups | C=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@](C)(O)OC |
| Compound Name | Convallamaroside |
| Exact Mass | 1210.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1210.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1211.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,22-,23+,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50+,51-,52-,53-,54-,55-,56-,57+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4([C@@H](C[C@@H](C5)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O[C@@]1(CCC(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Convallaria Majalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279