Atropuroside G
PubChem CID: 11844296
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| Compound Synonyms | Atropuroside G, (2R,3R,4S,5S,6R)-2-[4-[dihydroxy-methoxy-trimethyl-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-[?]yl]-2-methylene-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, 26-O-.beta.-D-Glucopyranosyl-22epsilon-methoxy-2alpha,3beta-diihydroxy-furost-5,25(27)-dien-1beta-yl O-.beta.-D-xylopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CCCC(CC5CCCCC5)C34)C2C1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | COCCCC=C)CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))O[C@@H][C@H][C@@H]5C))[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))O))O))))))[C@H][C@@H]C6)O))O)))))))))C |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[4-[(1S,2S,4S,7S,8R,9S,12S,13R,14S,15S,16R)-15,16-dihydroxy-6-methoxy-7,9,13-trimethyl-14-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylidenebutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H62O15 |
| Scaffold Graph Node Bond Level | C=C(CCC1CC2C(CC3C2CCC2C3CC=C3CCCC(OC4CCCCO4)C32)O1)COC1CCCCO1 |
| Inchi Key | OEZJCMIEDJMCKP-AWOGFKRQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | atroposide g |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, COC(C)(C)OC, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Atropuroside G |
| Exact Mass | 770.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 770.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H62O15/c1-17(15-50-35-33(48)31(46)30(45)26(14-40)52-35)8-11-39(49-5)18(2)27-25(54-39)13-22-20-7-6-19-12-23(41)29(44)34(38(19,4)21(20)9-10-37(22,27)3)53-36-32(47)28(43)24(42)16-51-36/h6,18,20-36,40-48H,1,7-16H2,2-5H3/t18-,20+,21-,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39?/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](CO6)O)O)O)C)C)OC1(CCC(=C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC |
| 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