Actinodaphnine
PubChem CID: 160502
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| Compound Synonyms | Actinodaphnine, Actinodaphine, 517-69-1, (+)-Actinodaphnine, Actinodaphoine, UNII-227M8EVC3T, 227M8EVC3T, CHEBI:2444, ACTINODAPHNINE [MI], (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, (S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinolin-10-ol, 5H-Benzo(g)-1,3-benzodioxo(6,5,4-de)quinoline-10-ol, 6,7,7a,8-tetrahydro-1-methoxy-, (G)-, 5H-BENZO(G)-1,3-BENZODIOXOLO(6,5,4-DE)QUINOLIN-10-OL, 6,7,7A,8-TETRAHYDRO-11-METHOXY-, (7AS)-, SPECTRUM IN ACCORDANCE WITH THE ONE IN SCIFINDER, (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1(20),2(6),7,14,16,18-hexaen-16-ol, (S)-11-methoxy-6,7,7a,8-tetrahydro-5H-benzo(g)(1,3)dioxolo(4',5':4,5)benzo(1,2,3-de)quinolin-10-ol, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (7aS)-, 1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine, (+)-1,2-Methylenedioxy-9-hydroxy-10-methoxynoraporphine, 6a.alpha.-Noraporphin-9-ol, 10-methoxy-1,2-(methylenedioxy)-, CHEMBL518088, SCHEMBL2450424, DTXSID10965974, (S)-11-Methoxy-6,7,7a,8-tetrahydro-5H-(1,3)dioxolo(4',5':4,5)benzo(1,2,3-de)benzo(g)quinolin-10-ol, (S)-11-Methoxy-6,7,7a,8-tetrahydro-5H-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]benzo[g]quinolin-10-ol, 5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (S)-, 5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-10-ol, 6,7,7a,8-tetrahydro-11-methoxy-, (S)-, AKOS040763295, C09322, AK-693/21124020, Q27105670, 6aalpha-Noraporphin-9-ol, 10-methoxy-1,2-(methylenedioxy)-, 11-Methoxy-6,7,7a,8-tetrahydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-10-ol |
|---|---|
| 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 | COccc-ccOCOc5ccc9[C@H]Cc%13cc%17O)))))NCC6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (12S)-17-methoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| 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 | VYJUHRAQPIBWNV-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.107 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.628 |
| Synonyms | (+)-actinodaphnine, actinodaphine, actinodaphnine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cO, cOC |
| Compound Name | Actinodaphnine |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6338763565217396 |
| Inchi | InChI=1S/C18H17NO4/c1-21-14-7-11-10(5-13(14)20)4-12-16-9(2-3-19-12)6-15-18(17(11)16)23-8-22-15/h5-7,12,19-20H,2-4,8H2,1H3/t12-/m0/s1 |
| Smiles | COC1=C(C=C2C[C@H]3C4=C(C2=C1)C5=C(C=C4CCN3)OCO5)O |
| Nring | 5.0 |
| 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 Actinodaphne Gullavara (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Actinodaphne Hookeri (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361266 - 3. Outgoing r'ship
FOUND_INto/from Actinodaphne Obovata (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Avena Fatua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cassytha Filiformis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12451500 - 6. Outgoing r'ship
FOUND_INto/from Helichrysum Fulvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Litsea Deccanensis (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130 - 10. Outgoing r'ship
FOUND_INto/from Litsea Monopetala (Plant) Rel Props:Reference:ISBN:9788172363130 - 11. Outgoing r'ship
FOUND_INto/from Litsea Nitida (Plant) Rel Props:Reference:ISBN:9770972795006 - 12. Outgoing r'ship
FOUND_INto/from Piper Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all