Amberlite CG 400
PubChem CID: 2866
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| Compound Synonyms | Amberlite CG-400, .beta.-Yohimbine, methyl 17-hydroxy-20xi-yohimban-16-carboxylate, 37247-87-3, NSC407306, Corynanthin, Isorauhimbin, CHEBI:48565, Amberlite CG 400, Methyl 17-hydroxyyohimban-16-carboxylate, methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, alpha-Yohimbine, Corynanthidine, Isoyohimbine, (-)-beta-Yohimbine, Amsonin, Amsonine, NSC 93133, beta-Yohimbin, 3-Epirauwolscine, 3-epi-Rauwolscine, NSC-93133, EC-Yohimbine, A.-Yohimbine, COYNANTHINE, Methyl 17-hydroxyyohimban-16-carboxylate #, NSC19509, Yohimbol-16.alpha.-carboxylic acid, methyl ester, YOHIMBINE,?-, MLS000863574, SCHEMBL564022, MEGxp0_001106, MEGxp0_002061, Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv., CHEMBL1531132, Yohimban-16.alpha.-carboxylic acid, 17.alpha.-hydroxy-, methyl ester, ACon1_000583, ACon1_000625, BDBM86230, DTXSID60859258, BLGXFZZNTVWLAY-UHFFFAOYSA-N, HMS2269J09, HMS3370N12, HMS3372A16, HMS3744C13, AAA48309, AAA52294, AAA54984, NSC_2866, NSC93133, BBL008941, STK801336, AKOS005612952, NCGC00015878-03, NCGC00015878-04, NCGC00015878-08, CAS_146-48-5, NCI60_001630, NCI60_003875, NCI60_003876, SMR000440723, DB-050190, DB-051541, Yohimban-16.beta.-carboxylic acid, methyl ester, L000506, Yohimban-16.alpha.-carboxylic acid, methyl ester, BRD-A51410489-001-01-4, BRD-A51410489-003-02-8, Q27121266, B0005-144043, Yohimban-16-carboxylic acid, methyl ester, (16.alpha.,17.beta.)-, Yohimban-16-carboxylic acid, methyl ester, (16.beta.,17.alpha.)-, (3beta,20alpha)-17alpha-Hydroxyyohimban-16beta-carboxylic acid methyl ester, 684-546-0, Methyl 18ahydroxya3,13a diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosaa 2(10),4,6,8atetraenea19acarboxylate |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q03164, B2RXH2, P10636, Q962Y6, Q194T2, O97447, Q9UIF8, O95149, Q9UNA4, P17405, P63092, Q13526, Q9NUW8, n.a. |
| Iupac Name | methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Target Id | NPT48, NPT51 |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Stigmastanes and derivatives |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLGXFZZNTVWLAY-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.88 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.122 |
| Synonyms | Methyl 17-hydroxy-20xi-yohimban-16-carboxylic acid, Methyl 18-hydroxy-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid |
| Compound Name | Amberlite CG 400 |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -4.013943846153846 |
| 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 |
| Smiles | COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Stigmastanes and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corynanthe Johimbe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all