Talinumoside I
PubChem CID: 24970649
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| Compound Synonyms | Talinumoside I, CHEMBL2442202, CHEBI:172839, DTXSID001117422, 145826-48-8, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid, 28-I(2)-D-Glucopyranosyl 29-methyl (3I(2),20I(2))-3-(I(2)-D-glucopyranuronosyloxy)olean-12-ene-28,29-dioate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@]CC[C@]C[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C=O)OC)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,11S,12aS,14aR,14bR)-11-methoxycarbonyl-4,4,6a,6b,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H66O16 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | MUEUOXPTUMGVJS-BQCKFNBUSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | talinumoside 1, talinumoside i |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O |
| Compound Name | Talinumoside I |
| Exact Mass | 838.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.435 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 839.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H66O16/c1-38(2)23-10-13-42(6)24(40(23,4)12-11-25(38)57-35-31(50)28(47)29(48)32(58-35)33(51)52)9-8-20-21-18-39(3,36(53)55-7)14-16-43(21,17-15-41(20,42)5)37(54)59-34-30(49)27(46)26(45)22(19-44)56-34/h8,21-32,34-35,44-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40-,41+,42+,43-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC |
| 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 Talinum Fruticosum (Plant) Rel Props:Reference:ISBN:9788172363093