NPs Basic Information
|
Name |
(1R,4R,7R,8S,9S,11R)-4,9-dihydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,10-dione
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
(1R,4R,7R,8S,9S,11R)-4,9-dihydroxy-1,9,11-trimethyltricyclo[5.3.1.03,8]undecane-2,10-dione
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|
| SMILES |
C[C@@H]1[C@H]2CC[C@H](C3[C@H]2[C@](C(=O)[C@]1(C3=O)C)(C)O)O
|
|
| InChI |
InChI=1S/C14H20O4/c1-6-7-4-5-8(15)9-10(7)14(3,18)12(17)13(6,2)11(9)16/h6-10,15,18H,4-5H2,1-3H3/t6-,7-,8-,9?,10+,13-,14+/m1/s1
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|
| InChIKey |
LMSMABQXBYDSIJ-QQRAGURHSA-N
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|
| Synonyms |
Penicillone B
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|
| CAS | NA | |
| PubChem CID | 101738762 | |
| 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: | 252.31 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.629 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00012744 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.674 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.908 | Plasma Protein Binding (PPB): | 51.76% |
| Volume Distribution (VD): | 0.568 | Fu: | 46.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.731 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.827 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.221 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.728 |
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ADMET: Excretion
| Clearance (CL): | 4.661 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.253 |
| Drug-inuced Liver Injury (DILI): | 0.393 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.423 | Maximum Recommended Daily Dose: | 0.067 |
| Skin Sensitization: | 0.052 | Carcinogencity: | 0.226 |
| Eye Corrosion: | 0.938 | Eye Irritation: | 0.522 |
| Respiratory Toxicity: | 0.548 |
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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 | ||
| ENC002638 |  |
0.329 | D04SFH |  |
0.307 | ||
| ENC003088 |  |
0.304 | D08PIQ |  |
0.304 | ||
| ENC003242 |  |
0.293 | D03IKT |  |
0.284 | ||
| ENC005116 |  |
0.288 | D0D1SG |  |
0.283 | ||
| ENC004208 |  |
0.288 | D0KR5B |  |
0.283 | ||
| ENC004207 |  |
0.288 | D0D2TN |  |
0.277 | ||
| ENC003581 |  |
0.286 | D0V9DZ |  |
0.277 | ||
| ENC001408 |  |
0.286 | D0F1EX |  |
0.271 | ||
| ENC002222 |  |
0.286 | D0Q6NZ |  |
0.270 | ||
| ENC004070 |  |
0.280 | D0G6AB |  |
0.267 | ||