NPs Basic Information
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Name |
Monocerin
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| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
(2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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| SMILES |
CCC[C@H]1C[C@@H]2[C@H](O1)C3=CC(=C(C(=C3C(=O)O2)O)OC)OC
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| InChI |
InChI=1S/C16H20O6/c1-4-5-8-6-11-14(21-8)9-7-10(19-2)15(20-3)13(17)12(9)16(18)22-11/h7-8,11,14,17H,4-6H2,1-3H3/t8-,11+,14+/m0/s1
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| InChIKey |
VAYQNUBOZLPGDH-OLXJLDBKSA-N
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| Synonyms |
Monocerin; 30270-60-1; (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one; CHEMBL488513; G7C424U3DJ; CHEBI:70148; (+)-MONOCERIN; MONOCERIN, (+)-; UNII-G7C424U3DJ; MEGxm0_000272; ACon0_000652; ACon1_001243; DTXSID70184361; HY-N6294; ZINC4098447; BDBM50335899; MFCD08274586; AKOS030213206; NCGC00169540-01; 5H-Furo(3,2-c)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S-(2alpha,3abeta,9bbeta))-; CS-0033374; C09953; Q2899189; BRD-K31616759-001-01-2; (2'E,4'S,7'R)-2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)VERRUCARIN A; (2S,3AR,9BR)-2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE; 5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE, 2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-, (2S,3AR,9BR)-; VERRUCARIN A, 2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)-, (2'E,4'S,7'R)-
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| CAS | 30270-60-1 | |
| PubChem CID | 92267 | |
| ChEMBL ID | CHEMBL488513 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 308.33 | ALogp: | 2.9 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.86 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00002800 |
| Pgp-inhibitor: | 0.116 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.506 | Plasma Protein Binding (PPB): | 91.11% |
| Volume Distribution (VD): | 0.739 | Fu: | 5.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.197 | CYP1A2-substrate: | 0.882 |
| CYP2C19-inhibitor: | 0.242 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.353 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.044 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.484 | CYP3A4-substrate: | 0.315 |
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ADMET: Excretion
| Clearance (CL): | 5.897 | Half-life (T1/2): | 0.395 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.539 |
| Drug-inuced Liver Injury (DILI): | 0.656 | AMES Toxicity: | 0.362 |
| Rat Oral Acute Toxicity: | 0.132 | Maximum Recommended Daily Dose: | 0.535 |
| Skin Sensitization: | 0.747 | Carcinogencity: | 0.627 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.23 |
| Respiratory Toxicity: | 0.752 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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