Psilostachyin B
PubChem CID: 5320768
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| Compound Synonyms | Psilostachyin B, 6995-02-4, (1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione, MEGxp0_000968, ACon0_000568, DTXSID90904245, CHEBI:182461, AKOS040734491, NSC 106391, NCGC00385924-01, NS00097239, 3,3a,4,5,7,8,10a,10b-Octahydro-6,10a-dimethyl-3-methylenefuro(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione (3aS-(3aalpha,10abeta,10balpha))-, Furo(3',2':6,7)cyclohepta(1,2-b)pyran-2,9-dione, 3,3a,4,5,7,8,10a,10b-octahydro-6,10a-dimethyl-3-methylene-, (3aS-(3aalpha,10abeta,10balpha))-, NCGC00385924-01_C15H18O4_(3aS,10aR,10bR)-6,10a-Dimethyl-3-methylene-3,3a,4,5,7,8,10a,10b-octahydrofuro[3',2':6,7]cyclohepta[1,2-b]pyran-2,9-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC3C(C)C(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CCCC=CC)CC[C@@H][C@H][C@@]7O%11)C))OC=O)C5=C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)OC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2R,6S)-1,9-dimethyl-5-methylidene-3,14-dioxatricyclo[8.4.0.02,6]tetradec-9-ene-4,13-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC=C1CCC(=O)OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IOGFBFUSBVLQMS-PSOPSSQASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.738 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.709 |
| Synonyms | psilostachyin b |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC(C)=C(C)C |
| Compound Name | Psilostachyin B |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2285909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1 |
| Smiles | CC1=C2CCC(=O)O[C@]2([C@H]3[C@@H](CC1)C(=C)C(=O)O3)C |
| Nring | 3.0 |
| 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 Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ambrosia Psilostachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all