NPs Basic Information
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Name |
Phomolactonexanthone A
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| Molecular Formula | C34H34O14 | |
| IUPAC Name* |
[(2R)-8-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-2-yl]methyl acetate
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| SMILES |
C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=O)C[C@@](O5)(COC(=O)C)[C@@H]6[C@H](CC(=O)O6)C)O[C@@]2([C@@H]1OC(=O)C)CO)O
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| InChI |
InChI=1S/C34H34O14/c1-14-9-21(39)27-29(43)26-23(47-34(27,12-35)32(14)45-17(4)37)8-6-18(28(26)42)19-5-7-20(38)25-22(40)11-33(48-30(19)25,13-44-16(3)36)31-15(2)10-24(41)46-31/h5-8,14-15,31-32,35,38,42-43H,9-13H2,1-4H3/t14-,15+,31+,32-,33-,34+/m1/s1
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| InChIKey |
DRCRIEWXXYROPQ-VVISUSTOSA-N
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| Synonyms |
Phomolactonexanthone A
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|
| CAS | NA | |
| PubChem CID | 139585097 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 666.6 | ALogp: | 2.4 |
| HBD: | 4 | HBA: | 14 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 212.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 48 | QED Weighted: | 0.256 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.45 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.594 | Pgp-substrate: | 0.299 |
| Human Intestinal Absorption (HIA): | 0.682 | 20% Bioavailability (F20%): | 0.126 |
| 30% Bioavailability (F30%): | 0.826 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.008 | Plasma Protein Binding (PPB): | 83.29% |
| Volume Distribution (VD): | 0.6 | Fu: | 13.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.054 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.352 | CYP2C9-substrate: | 0.332 |
| CYP2D6-inhibitor: | 0.242 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.77 | CYP3A4-substrate: | 0.263 |
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ADMET: Excretion
| Clearance (CL): | 1.825 | Half-life (T1/2): | 0.149 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.962 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.913 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.039 |
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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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