Corynanthine
PubChem CID: 92766
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| Compound Synonyms | corynanthine, 483-10-3, Rauhimbin, UNII-F5Z7C9RK8U, F5Z7C9RK8U, Corynanthin, EINECS 207-590-0, CORYNANTHINE [MI], NSC 407306, CHEMBL31410, CORYNANTHINE [WHO-DD], NSC-407306, Methyl (16beta,17alpha)-17-hydroxyyohimban-16-carboxylate, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha)-, methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, YOHIMBINE HYDROCHLORIDE IMPURITY C [EP IMPURITY], Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester, Yohimban-16.beta.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester, METHYL (16.BETA.,17.ALPHA.)-17-HYDROXYYOHIMBAN-16-CARBOXYLATE, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16.beta.,17.alpha.)-, methyl (1S,15R,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate, SMR000857089, methyl hydroxy[?]carboxylate, YOHIMBINE HYDROCHLORIDE IMPURITY C (EP IMPURITY), methyl (1S,15R,18S,19S,20S)-18-hydroxy-3,13-diazapentacyclo(11.8.0.0^(2,10).0^(4,9).0^(15,20))henicosa-2(10),4,6,8-tetraene-19-carboxylate, MFCD00069659, Lopac-R-104, Prestwick0_000578, Prestwick1_000578, Prestwick2_000578, Prestwick3_000578, Lopac-Y-3125, BSPBio_000396, MLS001332619, MLS001332620, SCHEMBL178061, SPBio_002615, BPBio1_000436, GTPL5345, MEGxp0_001869, ACon1_002064, CHEBI:92122, Bio1_000472, Bio1_000961, Bio1_001450, DTXSID401317915, HMS2231N15, BDBM50027058, AKOS024282584, CCG-208620, FC71579, SMP1_000080, NCGC00015878-01, NCGC00015878-02, NCGC00016294-06, HY-118638, CS-0067661, NS00079269, Q5173746, BRD-K06467078-003-03-7, 17alpha-Hydroxyyohimban-16beta-carboxylic acid methyl ester, Yohimban-16beta-carboxylic acid, 17alpha-hydroxy-, methyl ester (8CI), Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16beta,17alpha)-(9CI), (1S,2S,4aR,13bS,14aS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'''',3'''':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester, (1S,2S,4aR,13bS,14aS)-2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'',3'':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester, 2-Hydroxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-indolo[2'',3'':3,4]pyrido[1,2-b]isoquinoline-1-carboxylic acid methyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@@H][C@@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P43140, P22909, P35348, Q9NY46, P10635, P35368, P25100, P08913, P18089, P18825, P22002, Q72547, O42275, P81908, Q9Y6L6, Q9NPD5, n.a. |
| Iupac Name | methyl (1S,15R,18S,19S,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | BLGXFZZNTVWLAY-DKJBZYCGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | coryanthine, coryanthine (rauhimbine), corynanthine, corynanthine(rauhimbine), rauhimbine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | Corynanthine |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 |
| Smiles | COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Pausinystalia Mayumbensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279