Rescinnamine
PubChem CID: 5280954
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| Compound Synonyms | rescinnamine, Reserpinine, 24815-24-5, Rescinnamin, Cartric, Cinnaloid, Moderil, Rescisan, Resealoid, Scinnamina, Apoterin, Cinnasil, Paresinan, Raurescin, Apolon, Normorescina, Raurescine, Recitensina, Rescinamina, Reskinnamin, Cinamine, Cinatabs, Raupyrol, Rescaloid, Rescamin, Rescidan, Rescinpal, Rescitens, Resipal, Tenamine, Rescin, Tuareg, Tsuruselpi S, Rescinnamina, Rescinnaminum, Reserpinine (C35 alkaloid), Anaprel, Methyl trimethoxycinnamoylreserpate, Apoterin S, Resepinine (C35 alkaloid), Recinnamine, Reserpinene, Reserpinin, Rozex, Rescinamina [INN-Spanish], Rescinnaminum [INN-Latin], 3,4,5-Trimethoxycinnamoyl methyl reserpate, CCRIS 4711, Trimethoxy cinnamoyl reserpate de methyl, HSDB 2176, 3,4,5-Trimethylcinnamoyl methyl reserpate, UNII-Q6W1F7DJ2D, EINECS 246-471-8, Q6W1F7DJ2D, NSC 15628, NSC-15628, 3,4,5-Trimethylcinnamic acid, ester with methyl reserpate, 3,4,5-Trimethoxycinnamic acid, methyl reserpate, BRN 0075328, DTXSID3023554, Methyl 18-O-(3,4,5-trimethoxycinnamoyl)reserpate, CHEBI:28572, AI3-52763, Methyl reserpate 3,4,5-trimethoxycinnamic acid ester, NSC15628, Trimethoxycinnamoyl methyl reserpate, Anapral, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, DTXCID001079620, 4-25-00-01323 (Beilstein Handbook Reference), Reserpic acid methyl ester 3,4,5-trimethoxycinnamate, 11,17alpha-Dimethoxy-18beta-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylic acid methyl ester, 3,4,5-trimethoxycinnamic acid ester of methyl reserpate, 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), (E)-, Methyl 1alpha,2beta,3alpha,4,4aalpha,5,7,8,13,13bbeta,14,14aalpha-dodecahydro-2alpha,11-dimethoxy-3beta-(3,4,5-trimethoxycinnamoyloxy)benz(g)indolo(2,3-a)quinolizine-1beta-carboxylate, O-(3,4,5-Trimethoxy-trans-cinnamoyl) methyl reserpate, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)-oxy)-, methyl ester, (3beta,16beta,17alpha,18beta(E),20alpha)-, Rescinnamine (VAN), Rescinnamina [DCIT], Rescinamina (INN-Spanish), Rescinnaminum (INN-Latin), Methyl 18beta-hydroxy-11,17alpha-dimethoxy-3beta,20alpha-yohimban-16beta-carboxylate, RESCINNAMINE (MART.), RESCINNAMINE [MART.], 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), 3beta,20alpha-Yohimban-16beta-carboxylic acid, 18beta-hydroxy-11,17alpha-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, METHYL 3,4,5-TRIMETHOXYCINNAMOYL RESERPATE, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(((2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, Tsuruselpi S (TN), Rescinnamine (JAN/INN), Trimethoxy cinnamoyl reserpate de methyl [French], Rescinnamine [INN:BAN:JAN:NF], NCGC00016787-01, methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-({(2E)-3-[3,4,5-tris(methyloxy)phenyl]prop-2-enoyl}oxy)yohimban-16-carboxylate, methyl 11,17alpha-dimethoxy-18beta-(((2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate, methyl 11,17alpha-dimethoxy-18beta-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3beta,20alpha-yohimban-16beta-carboxylate, Prestwick_558, CAS-24815-24-5, Prestwick2_000568, Prestwick3_000568, RESCINNAMINE [MI], RESCINNAMINE [INN], RESCINNAMINE [JAN], RESCINNAMINE [HSDB], CHEMBL1668, RESCINNAMINE [VANDF], BSPBio_000356, MLS002153878, RESCINNAMINE [WHO-DD], SCHEMBL181966, BPBio1_000392, GTPL7098, MEGxp0_001952, ACon1_002115, CHEBI:92923, C02AA01, SZLZWPPUNLXJEA-QEGASFHISA-N, HMS1569B18, HMS2096B18, HMS2234E08, RESCINNAMINE [ORANGE BOOK], HY-A0220, Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate, Tox21_110611, AKOS040744469, FC61500, FS-7822, 3,5-Trimethoxycinnamoyl methyl reserpate, NCGC00179585-03, NCGC00179585-04, SMR001233232, NS00003329, 3,5-Trimethoxycinnamic acid, methyl reserpate, C06540, D00198, EN300-19731914, Q409978, BRD-K52930707-001-02-2, BRD-K52930707-001-04-8, METHYL 18-O-(3,4,5-TRIMETHOXYCINNAMOYL RESERPATE, METHYL 18-O-(3,4,5-TRIMETHOXYCINNAMOYL) RESERPATE, Rescinnamine, Methyl 3,4,5-trimethoxycinnamoyl reserpate, Pubescine, (3.BETA.,16.BETA.,17.ALPHA.,18.BETA.,20.ALPHA.)-11,17-DIMETHOXY-18-(((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-YL)OXY)-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, (3beta,16beta,17alpha,18beta,20alpha)-11,17-DIMETHOXY-18-(((2E)-1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPEN-1-YL)OXY)-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, 11,17-DIMETHOXY-18-((1-OXO-3-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENYL)OXY)-3,20-YOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, 11,17-Dimethoxy-18-[[1-oxo-3-3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-3,20-yohimban-16-carboxylic acid methyl ester, 246-471-8, 3-BETA,20-ALPHA-YOHIMBAN-16-BETA-CARBOXYLIC ACID, 18-BETA-HYDROXY-11, 17-ALPHA-DIMETHOXY-, METHYL ESTER, 3,4,5-TRIMETHOXYCINNAMATE (ESTER), 3.beta., 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), 84-34-4, Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate, methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate, methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-{[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3b,16b,17a,18b,20a)-, Yohimban-16-carboxylic acid,17-dimethoxy-18-[[1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)/C=C/cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P12821, Q9Y468, O75164, Q9HD26, Q96KQ7, Q9UIF8, P11473, O95149, P84022, Q8IUX4, O75496, Q13526, Q9NUW8, O75874, Q13148, Q03431 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Class | Yohimbine alkaloids |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT864 |
| Xlogp | 4.5 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H42N2O9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZLZWPPUNLXJEA-QEGASFHISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.826 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Logd | 3.785 |
| Synonyms | Methyl trimethoxycinnamoylreserpate, Recinnamine, Rescinnamin, Reserpinene, Reserpinin, Reserpinine, Trimethoxycinnamoyl methyl reserpate, rescinnamine, rescinnaminol, reserpinine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, COC, COC(C)=O, c/C=C/C(=O)OC, cOC, c[nH]c |
| Compound Name | Rescinnamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.289 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.1067055478260865 |
| Inchi | InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Yohimbine alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Ochrosia Borbonica (Plant) Rel Props:Reference:ISBN:9788185042084 - 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 Tetraphylla (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053 - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Reference:ISBN:9788185042053 - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:npass_chem_all