Dregeoside AO1
PubChem CID: 435773
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| Compound Synonyms | NSC375875, DREGEOSIDE AO1, CHEMBL1996984, NSC-375875 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC(CC5CCC(CC6CCC7C(CCC8C9CCCC9CCC78)C6)CC5)CC4)CC3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | COCCCOCC6OCCCOC))CCO6)C))OCOCC)CCC6O))OC)))OCOCCO))CCC6O))O))O)))))))))))))))))C)))OCCOC))CCOC6C)))OCCCCC=CCCC6COC=O)C)))COC=O)CCC)C)))))CC6O)CCC5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 87.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC(OC5CCC(OC6CCC7C(CCC8C9CCCC9CCC78)C6)OC5)OC4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[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-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 | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C62H100O25 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CO4)CO3)CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | PXGLRROUIHYIJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | dregeoside ao1 |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CO, COC, COC(C)=O, COC(C)OC |
| Compound Name | Dregeoside AO1 |
| Exact Mass | 1244.66 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1244.66 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1245.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C62H100O25/c1-27(2)21-42(66)83-57-55(80-33(8)65)46-37(62(71)20-18-36(28(3)64)61(57,62)10)16-15-34-22-35(17-19-60(34,46)9)81-43-23-38(72-11)51(29(4)76-43)84-44-24-39(73-12)52(30(5)77-44)85-45-25-40(74-13)53(31(6)78-45)86-59-50(70)56(75-14)54(32(7)79-59)87-58-49(69)48(68)47(67)41(26-63)82-58/h15,27,29-32,35-41,43-59,63,67-71H,16-26H2,1-14H3 |
| Smiles | CC1C(C(CC(O1)OC2CCC3(C4C(CC=C3C2)C5(CCC(C5(C(C4OC(=O)C)OC(=O)CC(C)C)C)C(=O)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC)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