NPs Basic Information
|
Name |
Lasiodipericone A
|
| Molecular Formula | C24H34O5 | |
| IUPAC Name* |
11-methoxy-5,8,16-trimethyl-7,9,14-trioxatetracyclo[11.10.0.02,10.04,8]tricosa-1,10,12-trien-13-one
|
|
| SMILES |
COc1cc2c(c3c1C(=O)OC(C)CCCCCCC3)CC1C(C)COC1(C)O2
|
|
| InChI |
InChI=1S/C24H34O5/c1-15-14-27-24(3)19(15)12-18-17-11-9-7-5-6-8-10-16(2)28-23(25)22(17)21(26-4)13-20(18)29-24/h13,15-16,19H,5-12,14H2,1-4H3/t15-,16-,19+,24+/m1/s1
|
|
| InChIKey |
GUWRCPIQLPSBMM-NLFPWZOASA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 402.53 | ALogp: | 5.1 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 54.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.589 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.795 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.992 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.038 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.162 | Plasma Protein Binding (PPB): | 98.11% |
| Volume Distribution (VD): | 2.741 | Fu: | 1.40% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.169 | CYP1A2-substrate: | 0.716 |
| CYP2C19-inhibitor: | 0.264 | CYP2C19-substrate: | 0.635 |
| CYP2C9-inhibitor: | 0.275 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.869 |
| CYP3A4-inhibitor: | 0.408 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 7.519 | Half-life (T1/2): | 0.062 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.74 |
| Drug-inuced Liver Injury (DILI): | 0.782 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.197 |
| Skin Sensitization: | 0.259 | Carcinogencity: | 0.619 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.706 |
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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 | ||
| ENC005004 |  |
0.500 | D0X5KF |  |
0.261 | ||
| ENC002298 |  |
0.500 | D04TDQ |  |
0.246 | ||
| ENC003318 |  |
0.490 | D0L1JW |  |
0.246 | ||
| ENC005005 |  |
0.454 | D0F7CS |  |
0.242 | ||
| ENC004832 |  |
0.451 | D0C1SF |  |
0.235 | ||
| ENC002560 |  |
0.419 | D0Q4SD |  |
0.230 | ||
| ENC003728 |  |
0.416 | D09OBB |  |
0.228 | ||
| ENC001527 |  |
0.412 | D03SKD |  |
0.225 | ||
| ENC005003 |  |
0.408 | D0T6RC |  |
0.218 | ||
| ENC002297 |  |
0.408 | D09PJX |  |
0.217 | ||