NPs Basic Information
|
Name |
Anthracobic acid A
|
| Molecular Formula | C25H32O4 | |
| IUPAC Name* |
(2E,4E,6E,8E)-9-[(1aS,2S,3aR,7aR,7bS)-2-[(E)-but-2-en-2-yl]-2-hydroxy-6-methyl-3,3a,4,7,7a,7b-hexahydro-1aH-naphtho[1,2-b]oxiren-3-yl]-6-methylnona-2,4,6,8-tetraenoic acid
|
|
| SMILES |
C/C=C(\C)/[C@@]1([C@@H]2[C@@H](O2)[C@@H]3CC(=CC[C@H]3C1/C=C/C=C(\C)/C=C/C=C/C(=O)O)C)O
|
|
| InChI |
InChI=1S/C25H32O4/c1-5-18(4)25(28)21(11-8-10-16(2)9-6-7-12-22(26)27)19-14-13-17(3)15-20(19)23-24(25)29-23/h5-13,19-21,23-24,28H,14-15H2,1-4H3,(H,26,27)/b9-6+,11-8+,12-7+,16-10+,18-5+/t19-,20-,21?,23+,24+,25-/m1/s1
|
|
| InChIKey |
RFLQWGOTYZWRJB-AXQDSFEGSA-N
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|
| Synonyms |
Anthracobic acid A
|
|
| CAS | NA | |
| PubChem CID | 139583467 | |
| 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: | 396.5 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.281 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.868 | MDCK Permeability: | 0.00000892 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.077 |
| 30% Bioavailability (F30%): | 0.125 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.254 | Plasma Protein Binding (PPB): | 93.17% |
| Volume Distribution (VD): | 0.525 | Fu: | 8.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.339 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.092 |
| CYP2C9-inhibitor: | 0.504 | CYP2C9-substrate: | 0.99 |
| CYP2D6-inhibitor: | 0.75 | CYP2D6-substrate: | 0.906 |
| CYP3A4-inhibitor: | 0.465 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 1.086 | Half-life (T1/2): | 0.095 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.826 |
| Drug-inuced Liver Injury (DILI): | 0.892 | AMES Toxicity: | 0.02 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.814 |
| Skin Sensitization: | 0.705 | Carcinogencity: | 0.297 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.099 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
 |
D0G3PI |  |
0.311 | ||||
|
D00DKK |  |
0.311 | ||||
|
D02DGU |  |
0.311 | ||||
|
D0FG6M |  |
0.295 | ||||
|
D05QDC |  |
0.274 | ||||
|
D0S7WX |  |
0.257 | ||||
|
D0B1IP |  |
0.230 | ||||
|
D0MY8N |  |
0.203 | ||||
|
D0B4RU |  |
0.190 | ||||
|
D0E9KA |  |
0.182 | ||||