(2S)-1-[[(3R,3aS,6E,10E,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID: 10427798
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| Compound Synonyms | CHEMBL3220828 |
|---|---|
| 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 | CC1CC2CCCCCCCCC2C1CC1CCCC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=CCC/C=C/[C@@H][C@@H]CC%10))[C@H]CNCCC[C@H]5C=O)O))))))))C=O)O5))))))/C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCCCCCCCC2C1CN1CCCC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-1-[[(3R,3aS,6E,10E,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H29NO4 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CCCC=CCCC2C1CN1CCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTMPZOZMKYWVLH-VJLLHIAYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7 |
| Logs | -3.105 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.258 |
| Synonyms | saussureamine a |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(/C)C, CC(=O)O, CN(C)C, COC(C)=O |
| Compound Name | (2S)-1-[[(3R,3aS,6E,10E,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 347.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9726210000000002 |
| Inchi | InChI=1S/C20H29NO4/c1-13-5-3-6-14(2)11-18-15(9-8-13)16(20(24)25-18)12-21-10-4-7-17(21)19(22)23/h5,11,15-18H,3-4,6-10,12H2,1-2H3,(H,22,23)/b13-5+,14-11+/t15-,16-,17-,18+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@@H]2[C@@H](CC1)[C@@H](C(=O)O2)CN3CCC[C@H]3C(=O)O)/C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| 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