(9S,15R,17S)-4-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3(8),4,6,22,25-hexaen-19-one
PubChem CID: 101473393
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CC2)CC2CCCCC2C2CC(C1)CC1CCCCC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | COcccccc6O))Occcccc6))CCC=O)O[C@@H]C[C@@H]%14NCCCC[C@@H]6C%10 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Macrolides and analogues |
| Scaffold Graph Node Level | OC1CCC2CCC(CC2)OC2CCCCC2C2CC(CC3CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,15R,17S)-4-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3(8),4,6,22,25-hexaen-19-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H29NO5 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccc(cc2)Oc2ccccc2C2CC(CC3CCCCN32)O1 |
| Inchi Key | OBHAUUFTXJOWIW-LMNJBCLMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lagerine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, cO, cOC, cOc |
| Compound Name | (9S,15R,17S)-4-hydroxy-5-methoxy-2,18-dioxa-10-azapentacyclo[20.2.2.19,17.03,8.010,15]heptacosa-1(24),3(8),4,6,22,25-hexaen-19-one |
| Exact Mass | 423.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 423.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H29NO5/c1-29-22-11-10-20-21-15-19(14-17-4-2-3-13-26(17)21)30-23(27)12-7-16-5-8-18(9-6-16)31-25(20)24(22)28/h5-6,8-11,17,19,21,28H,2-4,7,12-15H2,1H3/t17-,19+,21+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)CCC5=CC=C(O2)C=C5)O |
| 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 Lagerstroemia Indica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279