Dregeoside A11
PubChem CID: 102004635
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| Compound Synonyms | Dregeoside A11, 89020-11-1, FS-8670 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC6C(CCC7C8CCCC8CCC67)C5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CO[C@H]C[C@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6[C@H]OC=O)C)))[C@@H]OC=O)CCC)C)))))[C@][C@]6O)CC[C@@H]5C=O)C))))))C))))))))C6))C))))))O[C@@H][C@H]6O[C@H]C[C@H]OC))[C@@H][C@H]O6)C))O[C@@H]O[C@H]C)[C@@H][C@H][C@H]6O))OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))C |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC6C(CCC7C8CCCC8CCC67)C5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | [(3S,8R,9S,10R,11S,12S,13S,14S,17S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 3-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H88O22 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCCCO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | MFKBDIFPRYHKES-CYVLKZQISA-N |
| Rotatable Bond Count | 19.0 |
| Synonyms | dregeoside a11 |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO, COC, CO[C@@H](C)OC, C[C@H](OC)OC |
| Compound Name | Dregeoside A11 |
| Exact Mass | 1100.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1100.58 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1101.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H88O22/c1-24(2)19-37(59)74-50-48(71-29(7)58)40-33(55(64)18-16-32(25(3)57)54(50,55)9)14-13-30-20-31(15-17-53(30,40)8)72-38-21-34(65-10)45(26(4)68-38)75-39-22-35(66-11)46(27(5)69-39)76-52-44(63)49(67-12)47(28(6)70-52)77-51-43(62)42(61)41(60)36(23-56)73-51/h13,24,26-28,31-36,38-52,56,60-64H,14-23H2,1-12H3/t26-,27-,28-,31+,32-,33-,34+,35+,36-,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48+,49+,50-,51+,52+,53+,54+,55+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC=C3C2)[C@]5(CC[C@@H]([C@]5([C@@H]([C@H]4OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)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 Dregea Volubilis (Plant) Rel Props:Reference:ISBN:9788185042114