Bruceajavanin B
PubChem CID: 121513841
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| Compound Synonyms | Bruceajavanin B, 161043-67-0, [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, Cholesta-1,14-dien-3-one, 7-(acetyloxy)-21,23:24,25-diepoxy-21-methoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17alpha,20S,21S,23R,24S)-, ((5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-5-((2S)-3,3-dimethyloxiran-2-yl)-2-methoxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | CO[C@@H]O[C@H]C[C@H]5[C@@H]CC=C[C@@]5C)CC[C@H][C@@]6C)[C@H]OC=O)C)))C[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))))))))[C@@H]OC3C)C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H48O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1 |
| Inchi Key | OTQGYKHVZJRPCB-XOTPFMGDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | bruceajavanin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)C=CC, CC(=O)OC, CC1(C)O[C@H]1C, CC=C(C)C, CO[C@@H](C)OC |
| Compound Name | Bruceajavanin B |
| Exact Mass | 540.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 540.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@H]5OC)[C@H]6C(O6)(C)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 Brucea Javanica (Plant) Rel Props:Reference:ISBN:9788172362089