Fulvine
PubChem CID: 73413
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| Compound Synonyms | 13-Epicrispatine, Fulvine, UNII-R3MQ366VXD, R3MQ366VXD, NSC 89932, BRN 1088365, 6029-87-4, NSC-89932, (1R,4S,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione, (1R,4S,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo(8.5.1.013,16)hexadec-10-ene-3,7-dione, Fulvine (8CI), 20-Norcrotalanan-11,15-dione, 14,19-dihydro-13-hydroxy-, (12-xi,13-xi)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC(C)CC2CCC3CCC(CC1)C32 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | O=CO[C@@H]CCN[C@@H]5C=CC5))COC=O)[C@H][C@][C@@H]%14C))C)O))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyrrolizines |
| Scaffold Graph Node Level | OC1CCCC(O)OC2CCN3CCC(CO1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5S,6S,16R)-5-hydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO5 |
| Scaffold Graph Node Bond Level | O=C1CCCC(=O)OC2CCN3CC=C(CO1)C23 |
| Inchi Key | PSUFRPOAICRSTC-RYQNPAGMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | crispatine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Fulvine |
| Exact Mass | 309.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 309.36 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H23NO5/c1-9-14(18)21-8-11-4-6-17-7-5-12(13(11)17)22-15(19)10(2)16(9,3)20/h4,9-10,12-13,20H,5-8H2,1-3H3/t9-,10-,12-,13-,16+/m1/s1 |
| Smiles | C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@H]([C@@]1(C)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Candicans (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Spectabilis (Plant) Rel Props:Reference:ISBN:9788185042138