Papaverine
PubChem CID: 4680
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| Compound Synonyms | papaverine, Papaverin, 58-74-2, Papanerine, Robaxapap, Papanerin, Papaverina, Cerespan, Pavabid, 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline, 6,7-Dimethoxy-1-veratrylisoquinoline, Papaverine [BAN], 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline, Papaverinum, NSC 136630, Papaverine free base, Isoquinoline, 6,7-dimethoxy-1-veratryl-, Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, UNII-DAA13NKG2Q, DAA13NKG2Q, EINECS 200-397-2, S-M-R, Papaverine (BAN), 1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline, NSC-136630, BRN 0312930, Isoquinoline, 1-((3,4-dimethoxyphenyl)methyl)-6,7-dimethoxy-, CHEBI:28241, HSDB 3147, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline, 58-74-2 (free base), CHEMBL19224, 4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene, DTXSID4023418, 5-21-06-00182 (Beilstein Handbook Reference), NSC136630, Pavacot, Papaverina [Italian], PAPAVERINE (MART.), PAPAVERINE [MART.], Ceraspan, Mesotina, Mesotina (TN), EV1, NOSCAPINE IMPURITY A (EP IMPURITY), NOSCAPINE IMPURITY A [EP IMPURITY], NSC35443, CAS-61-25-6, NCGC00015810-02, Pavadyl, 1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline, 2wey, RS 47, TNP00305, Spectrum_000071, PAPAVERINE [MI], Prestwick0_000583, Prestwick1_000583, Prestwick2_000583, Prestwick3_000583, Spectrum2_000978, Spectrum3_000537, Spectrum4_000467, Spectrum5_001188, Lopac-P-3510, PAPAVERINE [VANDF], PAPAVERINUM [HPUS], Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl), PAPAVERINE [WHO-DD], Lopac0_000957, Oprea1_387689, Oprea1_810508, SCHEMBL34702, BSPBio_000426, BSPBio_002153, KBioGR_000914, KBioSS_000471, DivK1c_000321, 6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline, SPBio_001015, SPBio_002645, BPBio1_000470, DTXCID603418, MEGxp0_001880, ACon1_000238, ACon1_002094, BDBM14754, GTPL13147, KBio1_000321, KBio2_000471, KBio2_003039, KBio2_005607, KBio3_001653, 1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline, NINDS_000321, HMS3561N11, HMS3746M21, ALBB-010475, 1-{[3,4-bis(methyloxy)phenyl]methyl}-6,7-bis(methyloxy)isoquinoline, BBL012345, STK039035, Isoquinoline,7-dimethoxy-1-veratryl-, AKOS000277460, CCG-202821, CS-7800, DB01113, KS-5336, SDCCGMLS-0003037.P003, SDCCGSBI-0050931.P005, IDI1_000321, NCGC00015810-01, NCGC00015810-03, NCGC00015810-04, NCGC00015810-05, NCGC00015810-06, NCGC00015810-07, NCGC00015810-08, NCGC00015810-09, NCGC00015810-13, NCGC00015810-24, NCGC00015810-29, NCGC00024428-03, NCGC00024428-04, HY-18077, NCI60_003183, Papaverine 100 microg/mL in Acetonitrile, SBI-0050931.P004, DB-053252, AB00053515, NS00007287, C06533, D07425, EN300-177755, AB00053515_14, WLN: T66 CNJ B1R CO1 DO1& HO1 IO1, AG-205/03660043, Q410374, 6,7-dimethoxy-1-veratryl-isoquinoline, hydrochloride, 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline #, BRD-K15567136-001-01-1, BRD-K15567136-003-06-6, BRD-K15567136-003-18-1, BRD-K15567136-003-27-2, Isoquinoline,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-, SR-01000003098-10, 1-((3,4-Dimethoxyphenyl)-methyl)-6,7-dimethoxyisoquinoline, 200-397-2, InChI=1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))Ccncccc6ccOC))cc6)OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Alkaloid from Papaver somniferum (opium poppy) Papaverine (pronounced /p??pæv?ri?n/) is an opium alkaloid used primarily in the treatment of visceral spasm, vasospasm (especially those involving the heart and the brain), and occasionally in the treatment of erectile dysfunction. While it is found in the opium poppy, papaverine differs in both structure and pharmacological action from the analgesic (morphine-related) opium alkaloids (opiates). In 1979, a Food and Drug Administration Advisory Committee evaluated studies on papaverine and concluded that there was a lack of objective data to support the therapeutic use of papaverine for these conditions. Papaverine remains available despite the committee's recommendation that it be withdrawn from the market., Papaverine is a nonxanthine phosphodiesterase inhibitor for the relief of cerebral and peripheral ischemia associated with arterial spasm and myocardial ischemia complicated by arrhythmias. The main actions of Papaverine are exerted on cardiac and smooth muscle. Like qathidine, Papaverine acts directly on the heart muscle to depress conduction and prolong the refractory period. Papaverine relaxes various smooth muscles. This relaxation may be prominent if spasm exists. The muscle cell is not paralyzed by Papaverine and still responds to drugs and other stimuli causing contraction. The antispasmodic effect is a direct one, and unrelated to muscle innervation. Papaverine is practically devoid of effects on the central nervous system. Papaverine relaxes the smooth musculature of the larger blood vessels, especially coronary, systemic peripheral, and pulmonary arteries. |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y233, Q07343, P54748, Q9NY46, O76074, Q14123, O00408, Q9XSW7, O77823, P14100, Q01066, Q08493, P22303, Q14432, Q13370, P17405, Q72547, n.a., O15245, P02545, P19838, P51151, Q16637, P16473, P33261, P51450, Q16665, P00352, Q92793, Q9F4F7, P97697, P16050, P18054, P28482, O75604, P08482, P40225, P08684, P10635, P11712, Q12809, Q16236, O89049, Q96KQ7, P83916, P05177, Q9QYJ6, Q9UBT6, P25094, O42275, Q9NUW8, Q96RI1, O95342, Q92887, O15438, O15439, P27815, P34897, Q08499, P0DTD1 |
| Iupac Name | 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline |
| Prediction Hob | 1.0 |
| Class | Isoquinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT273, NPT5100, NPT204, NPT5104, NPT5105, NPT5106, NPT483, NPT163, NPT537, NPT93, NPT210, NPT213, NPT211, NPT94, NPT1834, NPT792, NPT1119, NPT282, NPT45, NPT96, NPT109, NPT110, NPT212, NPT98, NPT208, NPT713, NPT1028, NPT2761, NPT1464 |
| Xlogp | 3.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzylisoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc(Cc2nccc3ccccc23)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQYZDYMELSJDRZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -4.047 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 3.17 |
| Synonyms | 1-((3,4-Dimethoxyphenyl)methyl)-6,7-dimethoxyisoquinoline, 1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-isoquinoline, 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline, 1-[(3,4-Dimethoxyphenyl)methyl]6,7-dimethoxyisoquinoline, 4-[(6,7-Dimethoxyisoquinolyl)methyl]-1,2-dimethoxybenzene, 58-74-2 (FREE BASE ), 6,7-Dimethoxy-1-(3,4-dimethoxybenzyl)isoquinoline, 6,7-Dimethoxy-1-veratrylisoquinoline, Ceraspan, Cerespan, Chlorhydrate de papaverine, Isoquinoline, 6,7-dimethoxy-1-veratryl-, Isoquinoline, 6,7-dimethoxy-1-veratryl- (8CI), Isoquinoline, 6,7-dimethoxy-1-veratryl-(8Cl), Mesotina, NSC 35443, Papanerin, Papanerine, Papavarine chlorhydrate, Papaverin, Papaverina, Papaverine [ban], Papaverine chlorohydrate, Papaverine HCL, Papaverine hydrochloride, Papaverine monohydrochloride, Papaverinium chloride, Papaveroline tetramethyl ether, Pavabid, Pavacot, Pavatym, Robaxapap, S-m-r, Hydrochloride, papaverine, papaverine |
| Substituent Name | Benzylisoquinoline, O-dimethoxybenzene, Dimethoxybenzene, Methoxybenzene, Phenol ether, Anisole, Alkyl aryl ether, Benzenoid, Pyridine, Monocyclic benzene moiety, Heteroaromatic compound, Azacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cOC, cnc |
| Compound Name | Papaverine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.8803242000000004 |
| Inchi | InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzylisoquinolines |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 5. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788185042138 - 6. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053 - 8. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Papaver Album (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042053 - 11. Outgoing r'ship
FOUND_INto/from Papaver Sommiferum (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114 - 16. Outgoing r'ship
FOUND_INto/from Stephania Cepharantha (Plant) Rel Props:Source_db:npass_chem_all