NPs Basic Information
|
Name |
Punctaporonin H
|
| Molecular Formula | C17H26O5 | |
| IUPAC Name* |
[(1S,2S,4S,5Z,7E,9R)-1,4-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate
|
|
| SMILES |
CC(=O)O[C@H]1C[C@](/C=C\C=C(/[C@@H]2[C@@]1(C(C2)(C)C)O)\CO)(C)O
|
|
| InChI |
InChI=1S/C17H26O5/c1-11(19)22-14-9-16(4,20)7-5-6-12(10-18)13-8-15(2,3)17(13,14)21/h5-7,13-14,18,20-21H,8-10H2,1-4H3/b7-5-,12-6-/t13-,14+,16-,17-/m1/s1
|
|
| InChIKey |
KVKXBJRFFOSVQZ-IIBQJXEOSA-N
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|
| Synonyms |
Punctaporonin H
|
|
| CAS | NA | |
| PubChem CID | 139583132 | |
| 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: | 310.4 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.677 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.838 | MDCK Permeability: | 0.00016481 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.394 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.406 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.691 | Plasma Protein Binding (PPB): | 31.07% |
| Volume Distribution (VD): | 0.672 | Fu: | 51.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.385 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.039 |
| CYP3A4-inhibitor: | 0.432 | CYP3A4-substrate: | 0.272 |
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ADMET: Excretion
| Clearance (CL): | 2.431 | Half-life (T1/2): | 0.529 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.237 |
| Drug-inuced Liver Injury (DILI): | 0.309 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.805 | Maximum Recommended Daily Dose: | 0.966 |
| Skin Sensitization: | 0.599 | Carcinogencity: | 0.669 |
| Eye Corrosion: | 0.251 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002380 |  |
0.559 | D0E9KA |  |
0.284 | ||
| ENC005787 |  |
0.506 | D08PIQ |  |
0.260 | ||
| ENC005788 |  |
0.469 | D07DVK |  |
0.255 | ||
| ENC003690 |  |
0.321 | D0CW1P |  |
0.255 | ||
| ENC002662 |  |
0.319 | D0IT2G |  |
0.255 | ||
| ENC005756 |  |
0.311 | D0F1EX |  |
0.255 | ||
| ENC003913 |  |
0.301 | D03IKT |  |
0.255 | ||
| ENC006152 |  |
0.300 | D0D1SG |  |
0.252 | ||
| ENC004899 |  |
0.299 | D0P0HT |  |
0.250 | ||
| ENC002145 |  |
0.293 | D0V9DZ |  |
0.248 | ||