Ophiopogonin D
PubChem CID: 46173859
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| Compound Synonyms | Ophiopogonin D, 945619-74-9, 41753-55-3, OJV-VI, 125150-67-6, CHEMBL5266163, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-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-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, MFCD09970543, Diosgenin 3-O-(alpha-L-rhamnopyranosyl-(1-2))(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranoside, OphiopogoninD, Lirioprolioside J, (2S,3R,4R,5R,6S)-2-((2R,3R,4S,5S,6R)-5-hydroxy-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-methyl-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, OJV-V, E0022, CHEBI:80883, DTXSID401317339, GLXC-19108, HY-N0515, Ophiopogonin D, >=98% (HPLC), RBA75355, BDBM50421804, AKOS032949041, FO42768, FS-9595, DA-66317, CS-0009054, C17042, Q27151383, 1-O-(beta-D-Xylopyranosyl-1-3(alpha-L-Rhamnopyransyl-1-2)beta-d-fucopyranosyl)-(25R)-spirost-5-en-1beta,3beta-diol, I(2)-D-gulopyranoside, I(2)-D-xylopyranosyl O-6-deoxy-I+/--L-mannopyranosyl-(1->2)-6-deoxy-1-C-[(3I(2),14I(3/4),25R)-3-hydroxyspirost-5-en-1-yl]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC(CC3CCCC4CCC5C6CC7CC8(CCCCC8)CC7C6CCC5C43)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O)))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))O))O)))))))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))C |
| Heavy Atom Count | 60.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCOC(OC3CCCC4CCC5C6CC7OC8(CCCCO8)CC7C6CCC5C43)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-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-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H70O16 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Inchi Key | FHKHGNFKBPFJCB-LYLKFOBISA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | ophiopogonin d (ruscogenin-α-l-rhamnopyranosyl (1→2) [β-d-xylopyranosyl (1→3)]-β-d-fucopyranoside) |
| Functional Groups | CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | Ophiopogonin D |
| Exact Mass | 854.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 855.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H70O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,18-21,23-41,45-52H,8-17H2,1-6H3/t18-,19+,20+,21-,23-,24-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38-,39+,40+,41+,42+,43+,44-/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[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)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