Isoreserpin
PubChem CID: 5052
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| Compound Synonyms | Isoreserpin, 1263-58-7, Salutensin, Diupres, Diutensen-R, Brinderdin, Broserpine, Cardioserpin, Hypertensan, Neoslowten, Orthoserpina, Perskleran, Pressimedin, Sederaupin, Serpaneurona, Tefaserpina, Tenserpinie, Tensionorme, Tepserpine, Transerpin, Adelfan, Adelphin, Alkaserp, Ascoserp, Banisil, Briserine, Darebon, Eberspine, Ebserpine, Elfanex, Hexaplin, Hydropres, Idoserp, Modenol, Raudixin, Reserpka, Reserutin, Resiatric, Resperine, Rivased, Rolserp, Roxynoid, Salupres, Seominal, Serpazil, Serpedin, Serpentin, Serpilum, Serpyrit, Sertensin, Supergan, Tensanyl, Tensional, Terbolan, Tylandril, Abesta, Abicol, methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, Serpil, Hypertane forte, Solfo serpine, Hypercal B, l -Carpserp, Renese R, Butiserpazide-25, Marnitension simple, V-Serp, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-, Butiserpine, Gamaserpin, Mepireserpate, Resercrine, Rauloycin, Rauserpin, Rauvilid, Resedin, Resersana, Resomine, Sarpagen, Serpatone, Serpresan, Tenserlix, Veriloid, Neo-antitersol, NSC80138, Rauserpen-alk, Seda-salurepin, Serp, Hydropres ka, Mio-pressin, Nembu-serpin, Seda-recipin, Rauwiloid+, Serpasil-esidrex, Drenusil-R, Hydromox R, Serplex K, Tendoscen-compr., Dypertane compound, Hygroton-reserpine, Butiserpazide-50, Raunormin 'orzan', Serpasil apresoline, Adelphin-esidrex-K, Serpasil-esidrex K, Tenserpine 'assia', Arcum R-S, Sinesalin composition, Serpentine 'pharbil', Methylreserpate 3,4,5-trimethoxybenzoic acid, Unipres (Salt/Mix), Methyl reserpate 3,4,5-trimethoxybenzoate (ester), Serpasil-esidrex no. 1, Serpasil-esidrex no. 2, Methylreserpate 3,4,5-Trimethoxybenzoic acid ester, ChemDiv1_007189, Demi-Regroton (Salt/Mix), Methyl 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate, CHEMBL357497, SCHEMBL5372168, Yohimban-16-carboxylic acid derivative of benz(g)indolo(2,3-a)quinolizine, CHEBI:91839, component of Diupres (Salt/Mix), HMS607G17, DTXSID30925499, component of Naquival (Salt/Mix), component of Regroton (Salt/Mix), QEVHRUUCFGRFIF-UHFFFAOYSA-N, HMS3269P15, HMS3369J06, component of Hydropres (Salt/Mix), component of Renese R (Salt/Mix), component of Metatensin (Salt/Mix), component of Salutensin (Salt/Mix), Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, NSC-80138, NSC169414, component of Diutensen-R (Salt/Mix), AKOS004912845, component of Butiserpazide (Salt/Mix), NSC-169414, NCGC00015888-03, NCGC00015888-04, NCGC00015888-05, NCGC00142390-01, NCGC00142390-02, 3,8-dimethoxy-4-(methoxycarbonyl)-1,2,3,4,5,11,14,14a,4a,5a-decahydrobenzo[3,4 -g]indolo[2,3-a]quinolizin-2-yl 3,4,5-trimethoxybenzoate, AS-13241, Methyl reserpate 3,4,5-trimethoxybenzoate, DB-119994, Methyl reserpate 3,4,5-trimethyloxybenzoic acid, L000827, Reserpic acid methyl ester 3,4,5-trimethoxybenzoate, BRD-A71765365-001-01-6, Q27163633, Methyl 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate #, 20.alpha.-Yohimban-16.beta.-carboxylic acid,17.alpha.-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), 3-.beta.,20-.alpha.-Yohimban-16-.beta.-carboxylic acid, 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxybenzoate, 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 18.beta.-hydroxy-11,17.alpha.-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester), 6,18-dimethoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester, Benz(g)indolo(2,3-a)quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate, Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate 3,4,5-trimethoxybenzoate (ester), Yohimban-16-carboxylic acid,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (16.beta.,17.alpha.,18.beta.,20.alpha.)- |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, B2RXH2, Q9NUW8, P10636, O97447, P08684, O15296, Q13951, Q9HC16, n.a., P27695 |
| Iupac Name | methyl 6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Class | Yohimbine alkaloids |
| Target Id | NPT48, NPT50, NPT51, NPT109 |
| Xlogp | 4.0 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C33H40N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEVHRUUCFGRFIF-UHFFFAOYSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.981 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.437 |
| Synonyms | Methyl 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid, Regroton |
| Compound Name | Isoreserpin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.273 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -5.751338327272728 |
| Inchi | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 |
| Smiles | COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Yohimbine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all