NPs Basic Information
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Name |
Chermesin C
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| Molecular Formula | C26H40O6 | |
| IUPAC Name* |
methyl (3S,3'aR,4'S,4aS,5'S,6S,7S,8S,8aS)-3,6-dihydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-4,5-dihydro-3H-1-benzofuran]-5'-carboxylate
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| SMILES |
C[C@H]1[C@H](C[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CC[C@@H](C2(C)C)O)C)O
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| InChI |
InChI=1S/C26H40O6/c1-13-20(29)19(22(30)31-8)15(3)24(6)12-26(32-21(13)24)14(2)16(27)11-17-23(4,5)18(28)9-10-25(17,26)7/h14-19,27-28H,9-12H2,1-8H3/t14-,15-,16-,17-,18-,19-,24+,25-,26-/m0/s1
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| InChIKey |
HXWMOJBBTWPRRO-OQGCYAQCSA-N
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| Synonyms |
Chermesin C; CHEMBL4452130
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|
| CAS | NA | |
| PubChem CID | 139048356 | |
| ChEMBL ID | CHEMBL4452130 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 448.6 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.458 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.866 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 1 | Pgp-substrate: | 0.821 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.855 |
| 30% Bioavailability (F30%): | 0.968 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.632 | Plasma Protein Binding (PPB): | 42.95% |
| Volume Distribution (VD): | 0.813 | Fu: | 42.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.874 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.025 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.914 | CYP3A4-substrate: | 0.507 |
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ADMET: Excretion
| Clearance (CL): | 12.741 | Half-life (T1/2): | 0.102 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.334 |
| Drug-inuced Liver Injury (DILI): | 0.1 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.935 | Maximum Recommended Daily Dose: | 0.931 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.725 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.974 |
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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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