NPs Basic Information
|
Name |
(-)-penicisochroman B
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
|
|
| SMILES |
COC1OC(C)Cc2ccc3c(c21)OC(=C(C)C)C3=O
|
|
| InChI |
InChI=1S/C16H18O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,9,16H,7H2,1-4H3/t9-,16+/m1/s1
|
|
| InChIKey |
LJIFRPHOUJGTPG-ABKXIKBNSA-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: | 274.32 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.728 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.915 | MDCK Permeability: | 0.00000989 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.517 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.085 | Plasma Protein Binding (PPB): | 92.14% |
| Volume Distribution (VD): | 1.335 | Fu: | 8.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.438 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.901 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.253 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.416 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.737 |
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ADMET: Excretion
| Clearance (CL): | 8.301 | Half-life (T1/2): | 0.532 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.962 |
| Drug-inuced Liver Injury (DILI): | 0.989 | AMES Toxicity: | 0.692 |
| Rat Oral Acute Toxicity: | 0.887 | Maximum Recommended Daily Dose: | 0.508 |
| Skin Sensitization: | 0.756 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.906 |
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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 | ||
| ENC002485 |  |
0.754 | D0F7CS |  |
0.257 | ||
| ENC002979 |  |
0.597 | D0X5KF |  |
0.242 | ||
| ENC002693 |  |
0.528 | D03SKD |  |
0.237 | ||
| ENC002641 |  |
0.458 | D0W6DG |  |
0.228 | ||
| ENC003392 |  |
0.427 | D04TDQ |  |
0.228 | ||
| ENC001431 |  |
0.419 | D09DHY |  |
0.227 | ||
| ENC002640 |  |
0.413 | D0C1SF |  |
0.224 | ||
| ENC003857 |  |
0.372 | D0T6WT |  |
0.224 | ||
| ENC002708 |  |
0.356 | D01XWG |  |
0.215 | ||
| ENC003858 |  |
0.352 | D02LZB |  |
0.215 | ||