Carpaine
PubChem CID: 442630
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| Compound Synonyms | Carpaine, 3463-92-1, (+)-Carpaine, UNII-VLR223H4QP, VLR223H4QP, EINECS 222-414-2, (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione, CARPAINE, (+)-, CHEBI:3433, 13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione, (1S-(1R*,11S*,13R*,14R*,24S*,26R*))-13,26-DIMETHYL-2,15-DIOXA-12,25-DIAZATRICYCLO(22.2.2.211,14)TRIACONTANE-3,16-DIONE, 2,15-DIOXA-12,25-DIAZATRICYCLO(22.2.2.211,14)TRIACONTANE-3,16-DIONE, 13,26-DIMETHYL-, (1S,11R,13S,14S,24R,26S)-, (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo(22.2.2.211,14)triacontane-3,16-dione, C10135, CARPAINE [MI], SCHEMBL1443089, AMSCMASJCYVAIF-QCVMBYIASA-N, DTXSID801026582, HY-N7016, AKOS040732717, AC-34190, DA-62074, PD143305, CS-0101579, NS00049437, Q3179543, 222-414-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCC2CCC(CC2)CC(C)CCCCCCCC2CCC(CC2)C1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | O=CCCCCCCC[C@@H]CC[C@@H][C@@H]N6)C))OC=O)CCCCCCC[C@@H]CC[C@H]O%26)[C@H]C)N6 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCCCCCCC2CCC(CN2)OC(O)CCCCCCCC2CCC(CN2)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H50N2O4 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCC2CCC(CN2)OC(=O)CCCCCCCC2CCC(CN2)O1 |
| Inchi Key | AMSCMASJCYVAIF-QCVMBYIASA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | carpaine |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CNC |
| Compound Name | Carpaine |
| Exact Mass | 478.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.377 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 478.7 |
| 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 |
| Inchi | InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Azima Tetracantha (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22707832