Crinamidine
PubChem CID: 399204
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| Compound Synonyms | crinamidine, (1S,13R,15R,16S,18R)-9-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol, NSC709877, NSC-709877, (1S,13R,15R,16S,18R)-9-methoxy-5,7,17-trioxa-12-azahexacyclo(10.6.2.01,13.02,10.04,8.016,18)icosa-2,4(8),9-trien-15-ol, C12168, CHEBI:31436, Q27114310 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CC4CCC5(C4CCC4CC45)C3CC2C1 |
| Np Classifier Class | Amarylidaceae alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccCNCC[C@]c7ccc%11OCO5)))))))[C@H]5C[C@H][C@H][C@@H]6O3)))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Amaryllidaceae alkaloids |
| Scaffold Graph Node Level | C1OC2CC3CN4CCC5(C3CC2O1)C1OC1CCC45 |
| Classyfire Subclass | Crinine- and haemanthamine-type amaryllidaceae alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,13R,15R,16S,18R)-9-methoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H19NO5 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)C13CCN(C2)C1CCC1OC13 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HHEOZJCKMANJQV-CUQLUGJVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.343 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.897 |
| Synonyms | crinamidine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, C[C@H]1O[C@H]1C, c1cOCO1, cOC |
| Compound Name | Crinamidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 317.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 317.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 317.34 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4700576782608694 |
| Inchi | InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/t10-,12-,14+,16+,17+/m1/s1 |
| Smiles | COC1=C2CN3CC[C@@]4([C@H]3C[C@H]([C@H]5[C@@H]4O5)O)C2=CC6=C1OCO6 |
| Nring | 6.0 |
| 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 Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anthoceros Punctatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Crinum Zeylanicum (Plant) Rel Props:Reference:ISBN:9788172362133 - 6. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all