Deoxyvasicinone
PubChem CID: 68261
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| Compound Synonyms | Deoxyvasicinone, 530-53-0, 2,3-Trimethylene-4-quinazolone, 2,3-dihydropyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one, Pegenone, 1H,2H,3H,9H-pyrrolo[2,1-b]quinazolin-9-one, CHEBI:4435, CHEMBL456881, Pyrrolo[2,1-b]quinazolin-9(1H)-one, 2,3-dihydro-, 3H-Quinazolin-4-one, 2,3-trimethyleno, 9-Oxodeoxypeganine, Deoxyvasicinone, NSC 159478, Pyrrolo(2,1-b)quinazolin-9(1H)-one, 2,3-dihydro-, Desoxyvasicinon, MFCD00247051, NSC 159478, cid_68261, MLS000088451, SCHEMBL864139, DTXSID90201049, VARHXCYGZKSOOO-UHFFFAOYSA-N, HMS2507B03, HY-N3735, BBL028460, BDBM50244216, NSC159478, STL373117, AKOS002210198, NSC-159478, DA-69648, FD157815, SMR000024071, VS-08779, CS-0024129, EN300-205076, SR-01000434191, SR-01000434191-1, Q27106382, 1,2,3,10-tetrahydro-pyrrolo[2,1-b]quinazolin-9-one, Z275210418, B2703-143596, InChI=1/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | O=ccccccc6ncn%10CCC5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCN21 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06276, P22303, Q99714, B2RXH2, Q9NUW8, P25779, P00352, Q9F4F7, Q194T2, P16050, Q9Y468, O75604, O75164, O15648, Q2TB90, Q9HD26, P63073, Q9UIF8, P05177, P9WMR3, P9WHJ3, P39748, Q9UNA4, Q9Y253, P08659, O75874, P07378, O94925, Q99700, Q14191, Q57TT1, Q9NR56, O95398, P05067 |
| Iupac Name | 2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT439, NPT204, NPT149, NPT48, NPT50, NPT94, NPT792, NPT864, NPT45, NPT4034, NPT208 |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H10N2O |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2nc2n1CCC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VARHXCYGZKSOOO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.588 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.028 |
| Synonyms | deoxyvascinone, deoxyvasicinone |
| Esol Class | Soluble |
| Functional Groups | c=O, cn(c)C, cnc |
| Compound Name | Deoxyvasicinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 186.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 186.079 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 186.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.135898228571428 |
| Inchi | InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2 |
| Smiles | C1CC2=NC3=CC=CC=C3C(=O)N2C1 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dioscorea Nipponica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Dioscorea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Justicia Adhatoda (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Justicia Beddomei (Plant) Rel Props:Reference:ISBN:9770972795006 - 13. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all