Adifoline
PubChem CID: 441972
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| Compound Synonyms | Adifoline, 20072-28-0, DTXSID30331697, C09020, (14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid, AC1L9C18, (14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo(10.8.1.02,7.08,21.014,19)henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid, CHEBI:2488, DTXCID30282791, AK-693/21087001, Q27105684 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C4CCCCC4C4CCCC(CC2C1)C43 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CO[C@@H][C@H][C@@H]6Ccncccc6n[C@@H]%11C))cc5cccc6))O)))))))))C=O)O))))))))O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Akageran and related alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)C1CCNC3CC4CCOCC4CN2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (14S,18S,19S,20R)-5,18-dihydroxy-15-methoxycarbonyl-20-methyl-17-oxa-1,11-diazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2(7),3,5,8,10,12(21),15-heptaene-10-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20N2O7 |
| Scaffold Graph Node Bond Level | C1=CC2Cc3nccc4c5ccccc5n(c34)CC2CO1 |
| Inchi Key | DJWXVEDJWPDUBQ-DEALGVFLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | adifoline |
| Esol Class | Soluble |
| Functional Groups | COC(=O)C1=CO[C@H](O)CC1, cC(=O)O, cO, cn(c)C, cnc |
| Compound Name | Adifoline |
| Exact Mass | 424.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.127 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Haldina Cordifolia (Plant) Rel Props:Reference:ISBN:9788172361792