Atropuroside B
PubChem CID: 11844040
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| Compound Synonyms | Atropuroside B, (25R)-2alpha,3beta,17alpha-Trihydroxy-spirost-5-en-1beta-yl O-.alpha-L-rhamnopyranosyl(1-2)-.beta.-D-xylopyranoside, (2R,5'R)-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5'-tetramethyl-spiro[[?]-2,2'-tetrahydropyran]triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@@][C@@H]5C))O)[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@H]O[C@@H]OC[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O))))))[C@H][C@@H]C6)O))O)))))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCCC3CCC4C5CC6OC7(CCCCO7)CC6C5CCC4C32)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,14S,15S,16R)-14-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,15,16-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H60O14 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | IIHRQLXJTOUCQO-XSJUWQEISA-N |
| Rotatable Bond Count | 4.0 |
| Synonyms | atroposide b |
| Functional Groups | CC=C(C)C, CO, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Atropuroside B |
| Exact Mass | 740.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.398 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 740.9 |
| 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/C38H60O14/c1-16-8-11-37(48-14-16)18(3)38(46)25(52-37)13-22-20-7-6-19-12-23(39)28(43)32(36(19,5)21(20)9-10-35(22,38)4)51-34-31(27(42)24(40)15-47-34)50-33-30(45)29(44)26(41)17(2)49-33/h6,16-18,20-34,39-46H,7-15H2,1-5H3/t16-,17+,18-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H]([C@H]([C@@H](C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1 |
| 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