NPs Basic Information
|
Name |
phomopchalasin C3
|
| Molecular Formula | C28H35NO3 | |
| IUPAC Name* |
16-benzyl-2,12-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,5,9,13-tetraen-18-one
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|
| SMILES |
CC1=CC(C)CC=CC2C(O)C(C)=C(C)C3C(Cc4ccccc4)NC(=O)C23C(O)C=C1
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|
| InChI |
InChI=1S/C28H35NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-15,17,22-26,30-31H,9,16H2,1-4H3,(H,29,32)/b12-8+,14-13+,18-15-/t17-,22-,23-,24+,25-,26+,28+/m0/s1
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|
| InChIKey |
SCDHRHXTHAWCJM-JTMHHLJISA-N
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| Synonyms |
NA
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| 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: | 433.59 | ALogp: | 4.1 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.979 | MDCK Permeability: | 0.00003060 |
| Pgp-inhibitor: | 0.426 | Pgp-substrate: | 0.845 |
| Human Intestinal Absorption (HIA): | 0.177 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 97.28% |
| Volume Distribution (VD): | 2.1 | Fu: | 2.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.154 |
| CYP2C19-inhibitor: | 0.492 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.65 |
| CYP2D6-inhibitor: | 0.3 | CYP2D6-substrate: | 0.85 |
| CYP3A4-inhibitor: | 0.896 | CYP3A4-substrate: | 0.635 |
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ADMET: Excretion
| Clearance (CL): | 13.735 | Half-life (T1/2): | 0.045 |
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ADMET: Toxicity
| hERG Blockers: | 0.217 | Human Hepatotoxicity (H-HT): | 0.515 |
| Drug-inuced Liver Injury (DILI): | 0.009 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.447 | Maximum Recommended Daily Dose: | 0.932 |
| Skin Sensitization: | 0.392 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.914 |
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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 | ||
| ENC004368 |  |
0.762 | D01TSI |  |
0.247 | ||
| ENC005130 |  |
0.762 | D0I0DL |  |
0.244 | ||
| ENC003955 |  |
0.745 | D0IN7I |  |
0.241 | ||
| ENC003169 |  |
0.731 | D0SP3D |  |
0.240 | ||
| ENC005134 |  |
0.710 | D09NNH |  |
0.240 | ||
| ENC002161 |  |
0.634 | D0V3ZA |  |
0.240 | ||
| ENC006059 |  |
0.632 | D06CWH |  |
0.237 | ||
| ENC004341 |  |
0.632 | D0T0KA |  |
0.232 | ||
| ENC004463 |  |
0.624 | D0H6TP |  |
0.231 | ||
| ENC002763 |  |
0.621 | D0D7KC |  |
0.231 | ||