Saussureamine C
PubChem CID: 9998735
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| Compound Synonyms | Saussureamine C, 148245-83-4, (((3R,3aS,6aR,9aR,9bS)-6,9-Dimethylene-2-oxododecahydroazuleno[4,5-b]furan-3-yl)methyl)-L-asparagine, (2S)-2-[[(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]methylamino]-4-amino-4-oxobutanoic acid, (2S)-2-(((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)methylamino)-4-amino-4-oxobutanoic acid, SCHEMBL1231060, CHEMBL3220830, GLXC-15272, HY-125540, N2-((3R,3a(S,9BS)-6,9-Bismethylene-2-oxoperhydroazulene(4,5-b)furan-3-ylmethyl)-L-asparagine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CCC(C)C3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | NC=O)C[C@@H]C=O)O))NC[C@@H]C=O)O[C@H][C@H]5CCC=C)[C@H][C@@H]7C=C)CC5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-[[(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]methylamino]-4-amino-4-oxobutanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26N2O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2C(=C)CCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZFVEYVQALPRDY-HHHJXDIYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.132 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.779 |
| Synonyms | saussureamine c |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC(N)=O, CNC, COC(C)=O |
| Compound Name | Saussureamine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| 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 | -1.2185412000000007 |
| Inchi | InChI=1S/C19H26N2O5/c1-9-3-6-12-13(8-21-14(18(23)24)7-15(20)22)19(25)26-17(12)16-10(2)4-5-11(9)16/h11-14,16-17,21H,1-8H2,(H2,20,22)(H,23,24)/t11-,12-,13-,14-,16-,17-/m0/s1 |
| Smiles | C=C1CC[C@H]2[C@@H](C(=O)O[C@@H]2[C@@H]3[C@H]1CCC3=C)CN[C@@H](CC(=O)N)C(=O)O |
| 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 Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all