Atropuroside E
PubChem CID: 11844295
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| Compound Synonyms | Atropuroside E, (3'S)-trimethyl-5'-methylene-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[[?]-[?],2'-tetrahydropyran]-3'-triol, 2alpha,3beta,23alpha-Trihydroxy-spirost-5,25(27)-dien-1beta-yl O-.beta.-D-galactopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC1)CC1CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H][C@@H]O)[C@H]O)CC=CC[C@@H][C@@H][C@@]%106C))CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@]O5)OCC=C)C[C@@H]6O))))))))))))C))))))))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1CCC2(CC3C(CC4C3CCC3C4CCC4CCCC(OC5CCCCO5)C43)O2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (1S,2S,3'S,4S,6S,7S,8R,9S,12S,13R,14S,15S,16R)-7,9,13-trimethyl-5'-methylidene-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',15,16-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H50O11 |
| Scaffold Graph Node Bond Level | C=C1CCC2(CC3C(CC4C3CCC3C4CC=C4CCCC(OC5CCCCO5)C43)O2)OC1 |
| Inchi Key | AWLLOODCAWWYGC-TVCRXYRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | atroposide e |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | Atropuroside E |
| Exact Mass | 622.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.335 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 622.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H50O11/c1-14-9-23(36)33(41-13-14)15(2)24-21(44-33)11-19-17-6-5-16-10-20(35)25(37)29(32(16,4)18(17)7-8-31(19,24)3)43-30-28(40)27(39)26(38)22(12-34)42-30/h5,15,17-30,34-40H,1,6-13H2,2-4H3/t15-,17+,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H]([C@H]([C@@H](C5)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@]17[C@H](CC(=C)CO7)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075