Isocyclamin
PubChem CID: 44566609
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| Compound Synonyms | Isocyclamin, CHEMBL449272, NS00093703, 121395-85-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 422.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCC5C(CCC6C5CCC57CCC8(CCCCC85)CCC67)C4)C(CC4CCCCC4)C3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]OC[C@@H][C@@H]6O))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@][C@@]6C)C[C@H][C@@][C@H]6C[C@@]C)C=O))CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2340.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 34.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H94O27 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3COC(OC4CCC5C(CCC6C5CCC57OCC8(CCCCC85)CCC67)C4)C(OC4CCCCO4)C3)O2)OC1 |
| Inchi Key | OPQUPAIXWBVUBV-KNVVNGEPSA-N |
| Rotatable Bond Count | 14.0 |
| Synonyms | isocyclamin |
| Functional Groups | CC=O, CO, COC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Isocyclamin |
| Exact Mass | 1222.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1222.6 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1223.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 34.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-61)13-14-57(31,23-78-58)32(63)16-56(55,58)6)54(29,4)10-9-33(52)83-50-45(85-49-44(74)40(70)36(66)26(18-60)80-49)38(68)28(21-77-50)82-51-46(84-48-42(72)34(64)24(62)19-75-48)41(71)37(67)27(81-51)20-76-47-43(73)39(69)35(65)25(17-59)79-47/h22,24-51,59-60,62-74H,7-21,23H2,1-6H3/t24-,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-,53-,54-,55+,56-,57+,58-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cyclamen Hederifolium (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Cyclamen Persicum (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Cyclamen Purpurascens (Plant) Rel Props:Reference:ISBN:9788185042138