(2S)-1-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 10360205
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| Compound Synonyms | SCHEMBL1230175, CHEMBL3220829 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCC(C)C32)C1CC1CCCC1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OC=O)[C@@H]CCCN5C[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(CN3CCCC3)C(O)OC2C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-1-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H27NO4 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(CN3CCCC3)C(=O)OC2C2C(=C)CCC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XXYMNUOJMDOHBS-QQCJEOGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -2.762 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.996 |
| Synonyms | saussureamine b |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CN(C)C, COC(C)=O |
| Compound Name | (2S)-1-[[(3R,3aS,6aR,9aR,9bS)-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 345.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.827821800000001 |
| Inchi | InChI=1S/C20H27NO4/c1-11-5-8-14-15(10-21-9-3-4-16(21)19(22)23)20(24)25-18(14)17-12(2)6-7-13(11)17/h13-18H,1-10H2,(H,22,23)/t13-,14-,15-,16-,17-,18-/m0/s1 |
| Smiles | C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CN4CCC[C@H]4C(=O)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 Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all