(13S)-17-methoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol
PubChem CID: 102101460
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3C(CCC4CCCC43)CC12 |
| Np Classifier Class | Isoquinoline alkaloids, Protoberberine alkaloids |
| Deep Smiles | COcccCCN[C@H]c6cc%10O))))CC)ccC6)cOCOc5cc9 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CC3C(CCC4OCOC43)CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13S)-17-methoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCN1Cc3c(ccc4c3OCO4)CC21 |
| Inchi Key | ZZLZJSUGMWPIBU-OWRIGNJKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | apocavidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | (13S)-17-methoxy-12-methyl-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-16-ol |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO4/c1-11-13-3-4-17-20(25-10-24-17)15(13)9-21-6-5-12-7-18(23-2)16(22)8-14(12)19(11)21/h3-4,7-8,11,19,22H,5-6,9-10H2,1-2H3/t11?,19-/m0/s1 |
| Smiles | CC1[C@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC5=C4OCO5)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Meifolia (Plant) Rel Props:Reference:ISBN:9788185042138