Amarolide
PubChem CID: 460539
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| Compound Synonyms | Amarolide, 29913-86-8, UNII-R289636IZ6, R289636IZ6, AMALORIDE, AMAROLID, Picrasane-1,12,16-trione, 2,11-dihydroxy-, (2alpha,11alpha)-, AMAROLIDE [MI], (2alpha,11alpha)-2,11-Dihydroxypicrasane-1,12,16-trione, Picrasane-1,12,16-trione, 2,11-dihydroxy-, (2.alpha.,11.alpha.)-, (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4,16-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione, (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4,16-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadecane-3,11,15-trione, CHEMBL345221, dihydroxy(tetramethyl)[?]trione, DTXSID90952367, AKOS040750387, 2,11-Dihydroxypicrasane-1,12,16-trione, Q27287699, (2.alpha.,11.alpha.)-2,11-Dihydroxypicrasane-1,12,16-trione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC(C)CC3C4C(C)CCCC4CC(C1)C23 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H][C@H]C)C[C@@H]C=O)[C@@]6[C@@H][C@@]%10[C@@H]C%14)[C@@H]C)C=O)[C@H]6O)))))C)))C)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(O)OC3CC4CCCC(O)C4C(C1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4,16-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11,15-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(=O)OC3CC4CCCC(=O)C4C(C1)C23 |
| Inchi Key | UNWAHVGSROASNT-HXNJGWPRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | amarolide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CO |
| Compound Name | Amarolide |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8-13,16-17,21,24H,5-7H2,1-4H3/t8-,9-,10+,11+,12+,13-,16-,17+,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)O)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all