Pseudoginsenoside Rt1
PubChem CID: 21633069
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pseudoginsenoside Rt1, 98474-74-9, (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-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-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid, CHEBI:67983, DTXSID001349293, HY-N2201, AKOS037515178, FP74540, DA-66984, MS-31732, CS-0019507, Q27136468 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=O)[C@@]CC[C@@]C=CC[C@H][C@@]6C)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[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))))))))))))[C@@H]6CCCC%10))C)C)))))C)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-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-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O18 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5OCCCC5OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | YTPBUIWNJRGZFW-HONMPOSFSA-N |
| Rotatable Bond Count | 9.0 |
| Synonyms | pseudoginsenoside rt1 |
| Functional Groups | CC(=O)O, CC(=O)O[C@@H](C)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Pseudoginsenoside Rt1 |
| Exact Mass | 926.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 926.488 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)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 Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138