28-[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-L-arabinopyranosyl] (2I(2),3I(2),4I+/-)-3-(I(2)-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate
PubChem CID: 101835360
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| Compound Synonyms | DTXSID401102730, 125448-43-3, 28-[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-L-arabinopyranosyl] (2I(2),3I(2),4I+/-)-3-(I(2)-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)C[C@][C@H][C@]6C)C=O)O)))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O[C@H]OC[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))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O19 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | HLNPLLKKVMGOKC-KDYQPBAUSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | medicoside h |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@H](C)OC(C)=O, CO[C@H](C)OC |
| Compound Name | 28-[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-L-arabinopyranosyl] (2I(2),3I(2),4I+/-)-3-(I(2)-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate |
| Exact Mass | 942.482 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 942.482 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H74O19/c1-20-28(51)31(54)33(56)37(62-20)64-35-29(52)24(50)19-61-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(65-38-34(57)32(55)30(53)25(18-48)63-38)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)/t20-,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,43+,44+,45+,46-,47-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)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 Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729