NPs Basic Information
|
Name |
Cyclotryprostatin D
|
| Molecular Formula | C21H21N3O4 | |
| IUPAC Name* |
(1R,12S,15S)-1-hydroxy-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-2,14,20-trione
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|
| SMILES |
CC(=C[C@H]1C2=C(C3=CC=CC=C3N2)C(=O)[C@@]4(N1C(=O)[C@@H]5CCCN5C4=O)O)C
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|
| InChI |
InChI=1S/C21H21N3O4/c1-11(2)10-15-17-16(12-6-3-4-7-13(12)22-17)18(25)21(28)20(27)23-9-5-8-14(23)19(26)24(15)21/h3-4,6-7,10,14-15,22,28H,5,8-9H2,1-2H3/t14-,15-,21+/m0/s1
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| InChIKey |
PRHXKXPDGLCPPT-VFCRVFHLSA-N
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|
| Synonyms |
Cyclotryprostatin D; Cyclo-Tryprostatin D
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|
| CAS | NA | |
| PubChem CID | 10547736 | |
| 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: | 379.4 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.7 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.588 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.984 | MDCK Permeability: | 0.00000862 |
| Pgp-inhibitor: | 0.397 | Pgp-substrate: | 0.278 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.616 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.476 | Plasma Protein Binding (PPB): | 83.36% |
| Volume Distribution (VD): | 0.965 | Fu: | 11.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.095 |
| CYP2C19-inhibitor: | 0.76 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.847 | CYP2C9-substrate: | 0.179 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.097 |
| CYP3A4-inhibitor: | 0.787 | CYP3A4-substrate: | 0.951 |
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ADMET: Excretion
| Clearance (CL): | 1.557 | Half-life (T1/2): | 0.225 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.822 |
| Drug-inuced Liver Injury (DILI): | 0.991 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.089 |
| Skin Sensitization: | 0.331 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.865 |
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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 | ||
| ENC004458 |  |
0.730 | D05MQK |  |
0.328 | ||
| ENC002064 |  |
0.714 | D01TSI |  |
0.314 | ||
| ENC001958 |  |
0.563 | D01JGV |  |
0.308 | ||
| ENC003264 |  |
0.563 | D0H4JM |  |
0.308 | ||
| ENC003265 |  |
0.547 | D0U7GP |  |
0.308 | ||
| ENC003281 |  |
0.540 | D0V3ZA |  |
0.305 | ||
| ENC002980 |  |
0.494 | D06YFA |  |
0.305 | ||
| ENC004694 |  |
0.494 | D08VRO |  |
0.298 | ||
| ENC004695 |  |
0.494 | D09NNH |  |
0.296 | ||
| ENC001926 |  |
0.476 | D0SP3D |  |
0.287 | ||