NPs Basic Information
|
Name |
Acrostalic acid
|
| Molecular Formula | C16H24O4 | |
| IUPAC Name* |
(1S,4aR,5S,8aR)-5-(carboxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
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|
| SMILES |
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CC(=O)O)(C)C(=O)O
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|
| InChI |
InChI=1S/C16H24O4/c1-10-5-6-12-15(2,11(10)9-13(17)18)7-4-8-16(12,3)14(19)20/h11-12H,1,4-9H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,15+,16-/m0/s1
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|
| InChIKey |
PWMWTNKJRHUMOB-OJDYBEQGSA-N
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|
| Synonyms |
Acrostalic acid; 55306-07-5
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|
| CAS | NA | |
| PubChem CID | 101281322 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 280.36 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.764 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.93 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.186 | Plasma Protein Binding (PPB): | 64.21% |
| Volume Distribution (VD): | 0.294 | Fu: | 34.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.233 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.428 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.041 |
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ADMET: Excretion
| Clearance (CL): | 1.108 | Half-life (T1/2): | 0.785 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.144 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.666 | Maximum Recommended Daily Dose: | 0.538 |
| Skin Sensitization: | 0.199 | Carcinogencity: | 0.525 |
| Eye Corrosion: | 0.954 | Eye Irritation: | 0.772 |
| Respiratory Toxicity: | 0.878 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC001844 |  |
0.696 | D01CKY |  |
0.371 | ||
| ENC005547 |  |
0.688 | D04VIS |  |
0.344 | ||
| ENC002902 |  |
0.688 | D0S0NK |  |
0.313 | ||
| ENC000956 |  |
0.524 | D00HWO |  |
0.278 | ||
| ENC005922 |  |
0.507 | D02CJX |  |
0.255 | ||
| ENC005986 |  |
0.488 | D0KR5B |  |
0.253 | ||
| ENC003162 |  |
0.486 | D0IX6I |  |
0.253 | ||
| ENC001071 |  |
0.463 | D02CNR |  |
0.250 | ||
| ENC002141 |  |
0.446 | D0R7JT |  |
0.248 | ||
| ENC003214 |  |
0.414 | D0X4RS |  |
0.245 | ||