Ludartin
PubChem CID: 14355826
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ludartin, CHEMBL1097764, BDBM50318394, HY-126758, CS-0107119, 6,8a-Dimethyl-3-methylene-3a,4,5,7,7a,8a,8b,8c-octahydro-3H-1,8-dioxa-cyclopenta[h]cyclopropa[a]azulen-2-one (Ludartin) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CC4CC4C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@H][C@][C@@H]5[C@@H][C@@H]CC%10))C=C)C=O)O5))))))O3)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CC3OC3C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P11511 |
| Iupac Name | (1S,2S,6S,12R,14S)-9,14-dimethyl-5-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT441 |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1CC3OC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QXJYIGSXUBOSID-JZEMPJKHSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.593 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.756 |
| Synonyms | ludartin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=C(C)C, C[C@H]1O[C@@]1(C)C |
| Compound Name | Ludartin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2238971999999997 |
| Inchi | InChI=1S/C15H18O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h9,11-13H,2,4-6H2,1,3H3/t9-,11+,12-,13-,15+/m0/s1 |
| Smiles | CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H](CC1)C(=C)C(=O)O4)(O3)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rutifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Reference:ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Ethulia Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all