Pseudoyohimbine
PubChem CID: 251562
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| Compound Synonyms | PSEUDOYOHIMBINE, 84-37-7, .psi.-Yohimbine, UNII-PJ26Z3D476, PJ26Z3D476, NSC 72116, 3-EPIYOHIMBINE, NSC72116, Methyl (3beta,16alpha)-17-hydroxyyohimban-16-carboxylate, NSC-72116, PSEUDOYOHIMBINE [MI], CHEBI:141949, DTXSID701018972, PSEUDO-YOHIMBINE [EP IMPURITY], Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3beta,16alpha)-, YOHIMBINE HYDROCHLORIDE IMPURITY D [EP IMPURITY], (3beta)-17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester, (3R)-17alpha-hydroxyyohimban-16alpha-carboxylic acid methyl ester, methyl (3beta,16alpha,17alpha)-17-hydroxyyohimban-16-carboxylate, METHYL 17.ALPHA.-HYDROXY-3.BETA.-YOHIMBAN-16.ALPHA.-CARBOXYLATE, PSEUDO-YOHIMBINE (EP IMPURITY), Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (3.beta.,16.alpha.,17.alpha.)-, methyl (1R,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, methyl hydroxy[?]carboxylate, YOHIMBINE HYDROCHLORIDE IMPURITY D (EP IMPURITY), Pseudoyohimbin, PSI-YOHIMBINE, SCHEMBL564021, CHEMBL4296988, DTXCID401476979, NCGC00025018-09, Q27286581, (3b)-17a-Hydroxyyohimban-16a-carboxylate methyl ester, (3R)-17a-Hydroxyyohimban-16a-carboxylate methyl ester, (3b)-17a-Hydroxyyohimban-16a-carboxylic acid methyl ester, (3R)-17a-Hydroxyyohimban-16a-carboxylic acid methyl ester, 3.beta.-Yohimban-16.alpha.-carboxylic acid, methyl ester, (3R)-17alpha-Hydroxyyohimban-16alpha-carboxylate methyl ester, (3beta)-17alpha-Hydroxyyohimban-16alpha-carboxylate methyl ester, (3beta)-17alpha-Hydroxyyohimban-16beta-carboxylic acid methyl ester, METHYL 17ALPHA-HYDROXY-3BETA-YOHIMBAN-16ALPHA-CARBOXYLATE, YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, (3BETA,16ALPHA,17ALPHA)-, Yohimban-16-carboxylic acid, methyl ester, (3.beta.,16.alpha.,17.alpha.)- |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLGXFZZNTVWLAY-AECJZGCLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.006 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.547 |
| Synonyms | pseudoyohimbine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | Pseudoyohimbine |
| 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 |
| 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 |
| Nring | 5.0 |
| 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 Cestrum Parqui (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Monostroma Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:ISBN:9780387706375