Aricine
PubChem CID: 251575
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| Compound Synonyms | Aricine, Heterophylline, 482-91-7, Aricin, Quinovatine, Heterophylline (Rauwolfia), NSC72136, CHEBI:2821, ARICINE [MI], NSC-72136, BUW4ULQ00A, methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate, 4-methoxy-6-(3-pyridyl)pyran-2-one, (19.ALPHA.,20.ALPHA.)-16,17-DIDEHYDRO-10-METHOXY-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, AC1L5K58, methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate, CHEMBL525626, SCHEMBL17089219, HY-N8720, BDBM50480269, AKOS032948537, FS-9922, DA-48550, CS-0148970, 1,6-dihydroxy-7-methoxy-2-methylanthraquinone, C09037, Q27105835, 16,17-didehydro-10-methoxy-19 alpha-methyloxayohimban-16-carboxylic acid, (19ALPHA,20ALPHA)-16,17-DIDEHYDRO-10-METHOXY-19-METHYLOXAYOHIMBAN-16-CARBOXYLIC ACID METHYL ESTER, (1R)-4b,8Abeta,9,9-tetramethyl-4aalpha,6a-(epoxymethano)decahydronaphthalene-1b,2b,5a,8a-tetrol 1-acetate 2,5-dinicotinate 8-benzoate, (1R)-4b,8Abeta,9,9-tetramethyl-4aalpha,6a-(epoxymethano)decahydronaphthalene-1b,2b,5a,8a-tetrol 1-acetic acid 2,5-dinicotinic acid 8-benzoic acid, (1R)-4beta,8Abeta,9,9-tetramethyl-4aalpha,6alpha-(epoxymethano)decahydronaphthalene-1beta,2beta,5alpha,8alpha-tetrol 1-acetic acid 2,5-dinicotinic acid 8-benzoic acid, Oxayohimban-16-carboxylic acid, 16, 17-didehydro-10-methoxy-19-methyl-, methyl ester, (19.alpha., 20.alpha.)-, Oxayohimban-16-carboxylic acid, 16,17-didehydro-10-methoxy-19-methyl-, methyl ester, (19alpha,20alpha)-(9CI), Oxayohimban-16-carboxylic acid,17-didehydro-10-methoxy-19-methyl-, methyl ester, (19.alpha.,20.alpha.)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Corynanthe type, Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)cCCN[C@H]c6[nH]9))C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,15S,16S,20S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O4 |
| Scaffold Graph Node Bond Level | C1=CC2CC3c4[nH]c5ccccc5c4CCN3CC2CO1 |
| Inchi Key | DTDADHMBRZKXSC-GKASHWOUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | aricine, heterophylline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cOC, c[nH]c |
| Compound Name | Aricine |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/t12-,15-,17-,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC |
| 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 Aconitum Heterophyllum (Plant) Rel Props:Reference:ISBN:9788172363130 - 2. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Parsonsia Alboflavescens (Plant) Rel Props:Reference:ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9789327275590 - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279