Miliacin
PubChem CID: 15560540
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| Compound Synonyms | Miliacin, 5945-45-9, 4V0WZN086V, 3beta-Methoxyolean-18-ene, UNII-4V0WZN086V, 3 beta-methoxyolean-18-ene, Olean-18-ene, 3-methoxy-, (3beta)-, (3.BETA.)-3-METHOXYOLEAN-18-ENE, Panicol, OLEAN-18-ENE, 3-METHOXY-, (3.BETA.)-, 3b-Methoxy-18-oleanene, 3-Methoxy-(3beta)-Olean-18-ene, SCHEMBL16177130, FAA94545, (3BETA)-3-METHOXYOLEAN-18-ENE, (3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | CO[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@]C6=CCC)C)CC6)))))C)))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O |
| Scaffold Graph Node Bond Level | C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 |
| Inchi Key | YZBNXQLCEJJXSC-LZBBLKFASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | miliacin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | Miliacin |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O/c1-26(2)16-17-28(5)18-19-30(7)21(22(28)20-26)10-11-24-29(6)14-13-25(32-9)27(3,4)23(29)12-15-31(24,30)8/h20-21,23-25H,10-19H2,1-9H3/t21-,23+,24-,25+,28-,29+,30-,31-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Reference:ISBN:9788172362140