NPs Basic Information
|
Name |
Pughiinin A
|
| Molecular Formula | C23H32O3 | |
| IUPAC Name* |
(1R,3R,4Z,8E,11R)-4,7,7,11,17-pentamethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-3,15-diol
|
|
| SMILES |
C/C/1=C/CC(/C=C/C[C@@]2([C@@H](C[C@H]1O)CC3=C(O2)C=C(C=C3C)O)C)(C)C
|
|
| InChI |
InChI=1S/C23H32O3/c1-15-7-10-22(3,4)8-6-9-23(5)17(13-20(15)25)12-19-16(2)11-18(24)14-21(19)26-23/h6-8,11,14,17,20,24-25H,9-10,12-13H2,1-5H3/b8-6+,15-7-/t17-,20-,23-/m1/s1
|
|
| InChIKey |
QTNDIUYXNQSFIE-HGRUNDETSA-N
|
|
| Synonyms |
Pughiinin A
|
|
| CAS | NA | |
| PubChem CID | 10021199 | |
| 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: | 356.5 | ALogp: | 5.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00002650 |
| Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.487 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.946 |
| 30% Bioavailability (F30%): | 0.122 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.434 | Plasma Protein Binding (PPB): | 99.25% |
| Volume Distribution (VD): | 0.582 | Fu: | 1.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.324 | CYP1A2-substrate: | 0.651 |
| CYP2C19-inhibitor: | 0.506 | CYP2C19-substrate: | 0.823 |
| CYP2C9-inhibitor: | 0.379 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.923 | CYP2D6-substrate: | 0.928 |
| CYP3A4-inhibitor: | 0.426 | CYP3A4-substrate: | 0.431 |
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ADMET: Excretion
| Clearance (CL): | 5.636 | Half-life (T1/2): | 0.513 |
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ADMET: Toxicity
| hERG Blockers: | 0.15 | Human Hepatotoxicity (H-HT): | 0.763 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.98 |
| Skin Sensitization: | 0.853 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.735 |
| Respiratory Toxicity: | 0.67 |
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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 | ||
| ENC002088 |  |
0.388 | D0P1FO |  |
0.250 | ||
| ENC004937 |  |
0.348 | D0L7AS |  |
0.239 | ||
| ENC005684 |  |
0.325 | D0N0RU |  |
0.237 | ||
| ENC004150 |  |
0.324 | D07MGA |  |
0.222 | ||
| ENC003231 |  |
0.302 | D0W2EK |  |
0.213 | ||
| ENC002560 |  |
0.301 | D0D2TN |  |
0.210 | ||
| ENC004898 |  |
0.287 | D0W6DG |  |
0.206 | ||
| ENC003164 |  |
0.287 | D02JNM |  |
0.205 | ||
| ENC002750 |  |
0.286 | D0Z1FX |  |
0.204 | ||
| ENC004831 |  |
0.283 | D0R9VR |  |
0.202 | ||