Soladulcoside A
PubChem CID: 21121519
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| Compound Synonyms | Soladulcoside A, HY-N11912, CS-0889768, (1R,2S,3R,3'R,4R,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2(C1)CC1CC3C(CCC4C5CCC(CC6CCCCC6CC6CCCCC6)CC5CCC43)C1C2 |
| Np Classifier Class | Furostane steroids, Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6[C@@H]O)[C@H][C@@H]5[C@H]C)[C@@]O5)OC=O)[C@@H]C[C@@H]6O)))C))))))))))C)))))))))C))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (1R,2S,3R,3'R,4R,5'S,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-2'-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H62O15 |
| Scaffold Graph Node Bond Level | O=C1CCCC2(CC3C(CC4C3CCC3C5CCC(OC6OCCCC6OC6CCCCO6)CC5CCC34)O2)O1 |
| Inchi Key | BVALVRBXQYLPOW-VSLASJAISA-N |
| Rotatable Bond Count | 5.0 |
| Synonyms | soladulcoside a |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC, C[C@@](C)(OC)OC(C)=O |
| Compound Name | Soladulcoside A |
| Exact Mass | 770.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 770.9 |
| 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/C39H62O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h15-33,35-36,40-47H,6-14H2,1-5H3/t15-,16+,17+,18+,19+,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1=O)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 Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788185042145