Deserpidine
PubChem CID: 8550
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| Compound Synonyms | DESERPIDINE, 131-01-1, Harmonyl, Raunormine, Recanescin, Deserpidin, Recanescine, Canescine, Desepridine, Raunormin, Canescin, Reserpidine, Desmethoxyreserpine, Tranquinil, 11-Demethoxyreserpine, 11-Desmethoxyreserpine, Deserpidina, Deserpidinum, Halmonyl, Deserpidinum [INN-Latin], Deserpidina [INN-Spanish], Lilly 22641, Deserpidine, (-)-, CHEBI:27478, EINECS 205-004-8, Deresperine, NSC 72138, NSC-72138, Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate, Deserpidine (INN), BRN 0101820, A-11025, DTXSID8020383, UNII-9016E3VB47, NSC72138, Methyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester), 9016E3VB47, DTXCID80383, methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat, Yohimban-16-carboxylic acid,17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester,(3b,16b,17a,18b,20a)-, 4-25-00-01282 (Beilstein Handbook Reference), ENDURONYL COMPONENT DESERPIDINE, (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester, 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester), methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate, Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate, NCGC00168786-01, NCGC00168786-02, ORETICYL FORTE COMPONENT DESERPIDINE, DESERPIDINE [INN], Deserpidinum (INN-Latin), Deserpidina (INN-Spanish), Deserpidine [INN:BAN], DESERPIDINE (MART.), DESERPIDINE [MART.], methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate, Halmonyl (TN), CAS-131-01-1, (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylic acid methyl ester, methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-((3,4,5-trimethoxybenzoyl)oxy)yohimban-16-carboxylate, MD-0232, Deserpidine (Standard), DESERPIDINE [MI], DESERPIDINE [VANDF], DESERPIDINE [WHO-DD], MLS006010113, SCHEMBL259343, GTPL7064, CHEMBL1200515, C02AA05, DESERPIDINE [ORANGE BOOK], CVBMAZKKCSYWQR-WCGOZPBSSA-N, METHYL 17.ALPHA.-METHOXY-18.BETA.-((3,4,5-TRIMETHOXYBENZOYL)OXY)-3.BETA.,20.ALPHA.-YOHIMBAN-16.BETA.-CARBOXYLATE, Tox21_112646, Tox21_113102, BDBM50480272, EX-A10762, AKOS015896464, DB01089, HY-107339R, DESERPIDINE COMPONENT OF ENDURONYL, (1S,2R,3R,4aS,13bR,14aS)-Methyl 2-methoxy-3-((3,4,5-trimethoxybenzoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate, 17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester, SMR004701248, HY-107339, CS-0028177, NS00008754, DESERPIDINE COMPONENT OF ORETICYL FORTE, C06541, D08194, F82150, EN300-19736832, Q5263885, BRD-K29462201-001-01-9, BRD-K29462201-001-02-7, 205-004-8, Benz[g]indolo[2, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate, methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-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)-18-methoxy-17-[(3,4,5-trimethoxyphenyl)carbonyloxy]-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, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3b,16b,17a,18b,20a)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H][C@@H]OC))[C@@H]C[C@H][C@@H]6C[C@H]NC6)CCcc6[nH]cc5cccc6)))))))))))))))))OC=O)cccOC))ccc6)OC)))OC |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q05940, Q72547, Q03164, P51450, Q92830, Q96KQ7, P11473, Q9UBT6, O94782, P25094, O75496, Q9NUW8, n.a., P10275 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Class | Yohimbine alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38N2O8 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)c1ccccc1 |
| Inchi Key | CVBMAZKKCSYWQR-WCGOZPBSSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | (3beta,16beta,17alpha,18beta,20alpha)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester, 11-Demethoxyreserpine, 11-Desmethoxyreserpine, Canescine, Harmonyl, Raunormine, Recanescine, Halmonyl, (3b,16b,17a,18b,20a)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester, (3b,16b,17a,18b,20a)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-17-Methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester, (3Β,16β,17α,18β,20α)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate methyl ester, (3Β,16β,17α,18β,20α)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester, Deresperine, Desepridine, Deserpidin, Deserpine, Desmethoxyreserpine, canescine, deserpidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, COC, COC(C)=O, cC(=O)OC, cOC, c[nH]c |
| Compound Name | Deserpidine |
| Kingdom | Organic compounds |
| Exact Mass | 578.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.263 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 578.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/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=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Yohimbine alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:npass_chem_all