Thalicoside A
PubChem CID: 441952
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| Compound Synonyms | Thalicoside A, 93208-45-8, DTXSID20331686, (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, C08985, AC1L9BZT, (2R,3R,4S,5S,6R)-2-(((1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-((2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl)-7,12,16-trimethyl-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-7-pentacyclo(9.7.0.01,3.03,8.012,16)octadecanyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, CHEBI:9510, DTXCID20282780, Q27108418 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2C(CC3CCCCC3)CCC34CC35CCC3CCCC3C5CCC24)CC1 |
| Np Classifier Class | Cucurbitane triterpenoids, Cycloartane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC[C@]C)[C@H]CC[C@@][C@H]6CC[C@H][C@@]6C7)CC[C@][C@@]6C)C[C@@H][C@@H]5[C@@H][C@H]CC=CC)C))))O))C)))O))))C))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,7R,8R,11R,12S,14S,15R,16R)-14-hydroxy-15-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H70O14 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2C(OC3CCCCO3)CCC34CC35CCC3CCCC3C5CCC24)OC1 |
| Inchi Key | DWONHNNHWHSAHV-JJMLNUPDSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | thalicoside a |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC |
| Compound Name | Thalicoside A |
| Exact Mass | 798.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.477 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 799.0 |
| 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/C42H70O14/c1-20(2)7-8-22(45)21(3)29-23(46)15-40(6)27-10-9-26-38(4,19-53-36-34(51)32(49)30(47)24(16-43)54-36)28(56-37-35(52)33(50)31(48)25(17-44)55-37)11-12-41(26)18-42(27,41)14-13-39(29,40)5/h7,21-37,43-52H,8-19H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39-,40+,41-,42+/m1/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)O)[C@H](CC=C(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 Thalictrum Minus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729