NPs Basic Information
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Name |
Terpestacin C
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| Molecular Formula | C25H42O4 | |
| IUPAC Name* |
(1R,3E,5S,8E,12E,15S,16S,17R,18R)-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-5,16,17-triol
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| SMILES |
C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)[C@@H]([C@H]([C@H]2O)O)[C@H](C)CO)C)/C
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| InChI |
InChI=1S/C25H42O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-24,26-29H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,22+,23-,24-,25+/m1/s1
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| InChIKey |
LTSFUUJKRVARPQ-BUHJFDRHSA-N
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|
| Synonyms |
Terpestacin C
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|
| CAS | NA | |
| PubChem CID | 156582439 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 406.6 | ALogp: | 2.9 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 80.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.5 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.625 | MDCK Permeability: | 0.00005390 |
| Pgp-inhibitor: | 0.94 | Pgp-substrate: | 0.995 |
| Human Intestinal Absorption (HIA): | 0.977 | 20% Bioavailability (F20%): | 0.574 |
| 30% Bioavailability (F30%): | 0.699 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.813 | Plasma Protein Binding (PPB): | 91.10% |
| Volume Distribution (VD): | 0.892 | Fu: | 5.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.12 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.308 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.522 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.189 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 7.251 | Half-life (T1/2): | 0.792 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.133 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.979 |
| Skin Sensitization: | 0.942 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.647 |
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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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