(1alpha,2beta,5alpha,8alpha,10alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide
PubChem CID: 11299991
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| Compound Synonyms | CHEMBL501119, BDBM50259851, (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC34CC4CC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]C=C[C@H][C@@]5[C@@]C[C@@H]%10OC%13=O)))))O3)C)))O)))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCCC34OC4CC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P08684, P10635 |
| Iupac Name | (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT109 |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3C=CCC34OC4CC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKIQAUSGMKJYFS-CWFCOSEVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.816 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.412 |
| Synonyms | (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CC1=C(C)C(=O)OC1, CO, C[C@@]1(C)O[C@]1(C)C |
| Compound Name | (1alpha,2beta,5alpha,8alpha,10alpha)-1,10-Epoxy-2-hydroxy-3,7(11)-guaiadien-12,8-olide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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 | -1.5166909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1 |
| Smiles | CC1=C[C@H]([C@]23[C@H]1CC4=C(C(=O)O[C@H]4C[C@]2(O3)C)C)O |
| 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 Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all