NPs Basic Information
|
Name |
Penispirozine D
|
| Molecular Formula | C20H22N2O8S | |
| IUPAC Name* |
(2S,3aR,4S,5R,7aR)-3a,4,5-trihydroxy-6'-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]spiro[3,4,5,7a-tetrahydro-1-benzothiophene-2,3'-piperazine]-2',5'-dione
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| SMILES |
COC1=C(C(=C(C=C1)C=C2C(=O)N[C@]3(C[C@@]4([C@H](S3)C=C[C@H]([C@@H]4O)O)O)C(=O)N2)O)OC
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| InChI |
InChI=1S/C20H22N2O8S/c1-29-12-5-3-9(14(24)15(12)30-2)7-10-17(26)22-20(18(27)21-10)8-19(28)13(31-20)6-4-11(23)16(19)25/h3-7,11,13,16,23-25,28H,8H2,1-2H3,(H,21,27)(H,22,26)/t11-,13-,16+,19+,20+/m1/s1
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| InChIKey |
UYJRZLAFNMFNOF-JKRAONCPSA-N
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| Synonyms |
Penispirozine D
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|
| CAS | NA | |
| PubChem CID | 156580833 | |
| 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: | 450.5 | ALogp: | -0.7 |
| HBD: | 6 | HBA: | 9 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 183.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.268 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.119 | MDCK Permeability: | 0.00000445 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.832 |
| Human Intestinal Absorption (HIA): | 0.525 | 20% Bioavailability (F20%): | 0.824 |
| 30% Bioavailability (F30%): | 0.671 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 87.32% |
| Volume Distribution (VD): | 0.76 | Fu: | 4.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.955 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.107 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.756 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.175 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.212 |
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ADMET: Excretion
| Clearance (CL): | 2.28 | Half-life (T1/2): | 0.819 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.081 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.154 |
| Rat Oral Acute Toxicity: | 0.301 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.142 | Carcinogencity: | 0.07 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
 |
D06GCK |  |
0.262 | ||||
|
D01XWG |  |
0.245 | ||||
|
D03DIG |  |
0.244 | ||||
|
D0L1JW |  |
0.241 | ||||
|
D0C9XJ |  |
0.240 | ||||
|
D07VLY |  |
0.240 | ||||
|
D07MGA |  |
0.237 | ||||
|
D09DHY |  |
0.231 | ||||
|
D02LZB |  |
0.231 | ||||
|
D06TQZ |  |
0.230 | ||||