Nodosin
PubChem CID: 10248089
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| Compound Synonyms | NODOSIN, 10391-09-0, (1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione, CHEBI:70379, DTXSID60330613, (1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo(14.2.1.01,13.04,12.08,12)nonadecane-2,18-dione, 11-Deacetylsinuolatin E, NSC 285659, Nodosin (terpene), CHEMBL510160, DTXCID70281708, HY-N3181, AKOS032962396, DA-66165, MS-25755, CS-0023521, F92771, Q27138718, 155545-07-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C45CCCC4CCCC5CC(C)C3(C2)C1C |
| Np Classifier Class | Secokaurane diterpenoids |
| Deep Smiles | C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)C=O)O[C@@H][C@@]6CO[C@H][C@@H]5CCC9))C)C)))O))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C45COCC4CCCC5OC(O)C3(C2)C1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,4S,8R,9R,12S,13S,14R,16S)-9,14-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C12COCC1CCCC2OC3=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZYJEEIAFBHYJS-SONIPUFESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.113 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.421 |
| Synonyms | nodosin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CO, COC(C)=O, CO[C@H](C)O |
| Compound Name | Nodosin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0131164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-9-10-6-11(21)13-19(7-10,15(9)22)17(24)26-12-4-5-18(2,3)14-16(23)25-8-20(12,13)14/h10-14,16,21,23H,1,4-8H2,2-3H3/t10-,11-,12+,13-,14-,16-,19+,20+/m1/s1 |
| Smiles | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Arctotheca Calendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cassia Javanica (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Laburnifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Danae Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Daphniphyllum Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elaeagnus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Isodon Oresbia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Melampodium Argophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ozothamnus Obcordatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Psydrax Livida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Quercus Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Xylosalsola Arbuscula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all