NPs Basic Information
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Name |
11β-Acetoxyisoaustinone
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| Molecular Formula | C27H32O8 | |
| IUPAC Name* |
(11-hydroxy-2,2',2',6,9,12-hexamethyl-15-methylidene-6',10,14-trioxospiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-8-yl)acetate
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| SMILES |
C=C1C2(C)C(=O)C3(O)C(C)OC(=O)C13C1(C)CCC3(C=CC(=O)OC3(C)C)C(C)=C1C2OC(C)=O
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| InChI |
InChI=1S/C27H32O8/c1-13-18-19(34-16(4)28)24(8)14(2)26(21(31)33-15(3)27(26,32)20(24)30)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
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| InChIKey |
DBPLAZICOMCSTQ-WLEVADLXSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 484.55 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 35 | QED Weighted: | 0.341 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.269 | MDCK Permeability: | 0.00002730 |
| Pgp-inhibitor: | 0.965 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.334 | 20% Bioavailability (F20%): | 0.984 |
| 30% Bioavailability (F30%): | 0.224 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.784 | Plasma Protein Binding (PPB): | 78.97% |
| Volume Distribution (VD): | 1.823 | Fu: | 24.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.967 |
| CYP2C19-inhibitor: | 0.097 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.04 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.021 |
| CYP3A4-inhibitor: | 0.757 | CYP3A4-substrate: | 0.942 |
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ADMET: Excretion
| Clearance (CL): | 2.627 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.376 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.871 |
| Rat Oral Acute Toxicity: | 0.54 | Maximum Recommended Daily Dose: | 0.243 |
| Skin Sensitization: | 0.009 | Carcinogencity: | 0.951 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.441 |
| Respiratory Toxicity: | 0.916 |
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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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