Chaparrinone
PubChem CID: 73154
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| Compound Synonyms | Chaparrinone, 22611-34-3, (-)-Chaparrinone, TCMDC-142261, CHAPARRINONE B810280K028, NSC 288754, (1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione, CHEBI:3578, (1-beta,11-beta,12-alpha)-11,20-Epoxy-1,11,12-trihydroxypicras-3-ene-2,16-dione, NSC-288754, Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1-beta,11-beta,12-alpha)-, NSC288754, (1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo(9.8.0.01,7.04,19.013,18)nonadec-14-ene-9,16-dione, Chaparrinone (7CI), Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-, (1beta,11beta,12alpha)-, trihydroxy(trimethyl)[?]dione, CHEMBL472016, SCHEMBL1276897, HY-N12151, CS-0892530, NS00093826, C08757, E80179, Q27106141, Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-,[1.beta.,11.beta.,12.alpha.] |
|---|---|
| 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)CC4CCC5CCC43C5C2C1 |
| 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@@H]C)[C@H][C@@]6OC7))O))O))))))C))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC(O)CC4CCC5OCC43C5C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., P11166, O97467, O61059 |
| Iupac Name | (1S,4R,5R,6R,7S,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-9,16-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC3OC(=O)CC4CCC5OCC43C5C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLYMLZRDCSQUQF-RZUZYEBMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.192 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.93 |
| Synonyms | chaparrinone |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O, CO, CO[C@](C)(C)O |
| Compound Name | Chaparrinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| 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 |
| Esol | -1.9594102000000007 |
| Inchi | InChI=1S/C20H26O7/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/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O |
| Nring | 5.0 |
| 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: - 3. Outgoing r'ship
FOUND_INto/from Ailanthus Giraldii (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ailanthus Glandulosus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ailanthus Integrifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ailanthus Triphysa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ammannia Multiflora (Plant) Rel Props:Reference: - 8. Outgoing r'ship
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FOUND_INto/from Solidago Altissima (Plant) Rel Props:Reference: - 26. Outgoing r'ship
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