ophiopojaponin C
PubChem CID: 90477999
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| Compound Synonyms | ophiopojaponin C, 911819-08-4, Ophiopojaponin-C, [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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]-16-yl] acetate, [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02, DA-66355 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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)OC=O)C)))))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 | 63.0 |
| 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 | 1700.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-14-[(2S,3R,4S,5S,6R)-5-hydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-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]-16-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C46H72O17 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCC(OC4CCCCO4)C3OC3CCCCO3)C2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQTJXIHSKXORQL-RFMZWHELSA-N |
| Fcsp3 | 0.9347826086956522 |
| Logs | -6.973 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.237 |
| Synonyms | ophiopogonin c (mono-o-acetylophiopogonin d) |
| Functional Groups | CC(=O)OC, CC=C(C)C, CO, CO[C@@](C)(C)OC, CO[C@H](C)OC |
| Compound Name | ophiopojaponin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.477 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 897.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -5.850303000000004 |
| Inchi | InChI=1S/C46H72O17/c1-19-10-13-46(56-17-19)20(2)32-30(63-46)16-28-26-9-8-24-14-25(59-23(5)47)15-31(45(24,7)27(26)11-12-44(28,32)6)60-43-40(62-42-38(54)36(52)33(49)21(3)57-42)39(34(50)22(4)58-43)61-41-37(53)35(51)29(48)18-55-41/h8,19-22,25-43,48-54H,9-18H2,1-7H3/t19-,20+,21+,22-,25-,26-,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43-,44+,45+,46-/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)OC(=O)C)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 |
| Nring | 1.0 |
| 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 Euonymus Japonicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Liriope Spicata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lotus Japonicus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Muscari Botryoides (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ophiopogon Chekiangensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Ophiopogon Intermedius (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ophiopogon Planiscapus (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Orostachys Japonicus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Petasites Japonicus (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Ranunculus Japonicus (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Styrax Japonicus (Plant) Rel Props:Reference: