(1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,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-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one
PubChem CID: 102446682
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCC5C6CCC(CC7CC(CCC8CCCCC8)CCC7CC7CCCCC7)CC6CCC5C4CCC13C2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@][C@H]6CCC)C)[C@H]C6)OC7=O))))))))O))))))))C)))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC3C4CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,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-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C47H74O18 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4=CCC5C6CCC(OC7OC(COC8CCCCO8)CCC7OC7CCCCO7)CC6CCC5C4CCC13C2 |
| Inchi Key | PPKDVDLTIXVLHW-XWZOUJQYSA-N |
| Rotatable Bond Count | 8.0 |
| Synonyms | acaciaside |
| Functional Groups | CC=C(C)C, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (1R,2R,4S,5R,8R,10S,13R,14R,18S,21S)-10-[(2R,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-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| 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 | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C47H74O18/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21)16-29(42)64-41(47)58)63-40-37(65-39-35(56)30(51)22(49)18-59-39)34(55)32(53)24(62-40)19-60-38-36(57)33(54)31(52)23(17-48)61-38/h8,21-40,48-57H,9-19H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,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(C[C@H]([C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)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 Acacia Auriculiformis (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042138