Ailanthone
PubChem CID: 72965
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| Compound Synonyms | Ailanthone, 981-15-7, Ailantone, CHEBI:2522, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione, Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-, 2H-1,11c-(Epoxymethano)phenanthro(10,1-bc)pyran-5,10(3H,6ah)-dione, 1,3a,4,7,7a,11,11a,11b-octahydro-8,11a-beta-dimethyl-3-methylene-1-alpha,2-beta,11-beta-trihydroxy-, Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-, 13-Dehydrochaparrinone, (1R,2R,3aS,3a1S,6aR,7aS,11S,11aS,11bR)-1,2,11-Trihydroxy-8,11a-dimethyl-3-methylene-2,3,3a,4,7,7a,11,11a-octahydro-1H-1,3a1-(epoxymethano)dibenzo[de,g]chromene-5,10(6aH,11bH)-dione, Picrasa-3,13(21)-diene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12beta)-, (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo(9.8.0.01,7.04,19.013,18)nonadec-14-ene-9,16-dione, Ailanthone (7CI), CHEMBL161015, Ailanthone, >=98% (HPLC), SCHEMBL10734384, DTXSID10913455, HY-N1943, s6885, AKOS032962054, DA-60860, MS-26104, CS-0018254, NS00094262, C08747, Q13923477, Z3251707588, Picrasa-3,13(21)-dien-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1.beta.,11.beta.,12.alpha.), TIX |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CC(C)CC4C(C)CC5CCC34C5C2C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | O=CO[C@@H]C[C@H]C=CC=O)[C@H][C@@]6[C@@H][C@]%10[C@@H]C%14)C=C)[C@H][C@@]6OC7))O))O))))))C))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OCC34C(CC5CCC(O)CC5C23)OC(O)CC14 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,4R,5R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-14,18-dimethyl-6-methylidene-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | C=C1CC2OCC34C(CC5C=CC(=O)CC5C23)OC(=O)CC14 |
| Inchi Key | WBBVXGHSWZIJST-RLQYZCPESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ailanthione, ailanthone, ailantone, qyassi-moids (ailanthone) |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O |
| Compound Name | Ailanthone |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,10-11,13,15-17,23-25H,2,5-7H2,1,3H3/t10-,11-,13+,15+,16+,17+,18+,19+,20-/m0/s1 |
| Smiles | CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)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 - 2. Outgoing r'ship
FOUND_INto/from Ailanthus Excelsa (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12590453