(12S,13R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol
PubChem CID: 20056152
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccc-cc[C@@H][C@@H]c6c%10))O))NCCc6ccc%10OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Classyfire Subclass | Hydroxy-7-aporphines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12S,13R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H17NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNIMTHKEVAWLQL-DLBZAZTESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.238 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.971 |
| Synonyms | michelanugine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, c1cOCO1, cOC |
| Compound Name | (12S,13R)-16-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-13-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 311.3 |
| 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 |
| Esol | -3.15507635652174 |
| Inchi | InChI=1S/C18H17NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-3,6-7,16-17,19-20H,4-5,8H2,1H3/t16-,17+/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)C3=C4[C@@H]([C@@H]2O)NCCC4=CC5=C3OCO5 |
| Nring | 1.0 |
| 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 Indigofera Arrecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Lanuginosa (Plant) Rel Props:Reference:ISBN:9770972795006