Lyfoline
PubChem CID: 6436825
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| Compound Synonyms | Lyfoline, Epi-Lyfoline, NSC 272694, CHEMBL1172804, 20H-6,20-Methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one, 2,3,4,4a,5,6-hexahydro-14,18-dihydroxy-17-methoxy-, (4aS-(4aR*,6R*,9Z,20R*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C2)C2CCCCC2C2CC(C1)CC1CCCCC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COccc-ccc/C=CC=O)O[C@@H]C[C@@H]c%12cc%16O))))NCCCC[C@@H]6C%10))))))))))))))ccc6O |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Quinolizidines |
| Scaffold Graph Node Level | OC1CCC2CCCC(C2)C2CCCCC2C2CC(CC3CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13Z,17S,19R)-4,9-dihydroxy-5-methoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H27NO5 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cccc(c2)-c2ccccc2C2CC(CC3CCCCN32)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDTGNBVPXHNHGE-RDOPERODSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -4.28 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.746 |
| Synonyms | lyfoline |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=CC(=O)OC, cO, cOC |
| Compound Name | Lyfoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 421.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 421.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.363808212903225 |
| Inchi | InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-/t16-,17+,21+/m1/s1 |
| Smiles | COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heimia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all