Ophiopogonin A
PubChem CID: 46173858
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| Compound Synonyms | Ophiopogonin A, 11054-24-3, Lirioprolioside B, Liriopeside B, 182284-68-0, [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate, CHEBI:80882, DTXSID10673002, HY-N1960, AKOS016010663, FS-9826, CS-0018278, C17041, Q27151382, (1beta,3beta,25R)-3-Hydroxyspirost-5-en-1-yl 2-O-(3-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-6-deoxy-beta-D-galactopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC3CCC4C5CC6CC7(CCCCC7)CC6C5CCC4C32)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | O[C@H]C[C@@H]O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC=O)C))))O)))))))O))O))))))[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@H]CO6))C))))))))))C))))))))C6))C |
| Heavy Atom Count | 54.0 |
| 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 | 1440.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H64O13 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | KSIVGTKSVYIZEB-GDUJLLAZSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | ophiopogonin a, ophiopogonin a (ruscogenin-1-o[(3-o-acetyl)-α-l-rhamnopyranosyl (1→2)]-β-d-fucopyranoside) |
| Functional Groups | CC(=O)OC, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Ophiopogonin A |
| Exact Mass | 764.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 764.9 |
| 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/C41H64O13/c1-18-10-13-41(48-17-18)19(2)30-28(54-41)16-27-25-9-8-23-14-24(43)15-29(40(23,7)26(25)11-12-39(27,30)6)52-38-36(33(46)31(44)20(3)50-38)53-37-34(47)35(51-22(5)42)32(45)21(4)49-37/h8,18-21,24-38,43-47H,9-17H2,1-7H3/t18-,19+,20-,21+,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)OC(=O)C)O)C)C)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 Ophiopogon Japonicus (Plant) Rel Props:Reference:ISBN:9788172362140