NPs Basic Information
|
Name |
(10S)-12,16-epoxy-17(15-->16)-abeo-3,5,8,12,15-abietapentaen-2,7,11,14-tetraone
|
| Molecular Formula | C20H16O5 | |
| IUPAC Name* |
(11bS)-3,4,9,11b-tetramethyl-1H-naphtho[2,1-f][1]benzofuran-2,6,7,11-tetrone
|
|
| SMILES |
CC1=CC2=C(O1)C(=O)C3=C(C2=O)C(=O)C=C4[C@@]3(CC(=O)C(=C4C)C)C
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|
| InChI |
InChI=1S/C20H16O5/c1-8-5-11-17(23)15-13(21)6-12-9(2)10(3)14(22)7-20(12,4)16(15)18(24)19(11)25-8/h5-6H,7H2,1-4H3/t20-/m0/s1
|
|
| InChIKey |
BCQASUIJKLATHD-FQEVSTJZSA-N
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|
| Synonyms |
CHEMBL4448006; (10S)-12,16-epoxy-17(15-->16)-abeo-3,5,8,12,15-abietapentaen-2,7,11,14-tetraone
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|
| CAS | NA | |
| PubChem CID | 139591584 | |
| ChEMBL ID | CHEMBL4448006 |
*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: | 336.3 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 25 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.701 | MDCK Permeability: | 0.00001970 |
| Pgp-inhibitor: | 0.708 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.616 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 86.64% |
| Volume Distribution (VD): | 1.257 | Fu: | 7.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.966 | CYP1A2-substrate: | 0.898 |
| CYP2C19-inhibitor: | 0.886 | CYP2C19-substrate: | 0.442 |
| CYP2C9-inhibitor: | 0.863 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.924 | CYP2D6-substrate: | 0.025 |
| CYP3A4-inhibitor: | 0.729 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 3.009 | Half-life (T1/2): | 0.048 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.799 |
| Drug-inuced Liver Injury (DILI): | 0.742 | AMES Toxicity: | 0.828 |
| Rat Oral Acute Toxicity: | 0.179 | Maximum Recommended Daily Dose: | 0.809 |
| Skin Sensitization: | 0.494 | Carcinogencity: | 0.922 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.641 |
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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 | ||
| ENC005237 |  |
0.540 | D0FA2O |  |
0.253 | ||
| ENC003030 |  |
0.315 | D0O6KE |  |
0.221 | ||
| ENC003505 |  |
0.309 | D06XZW |  |
0.214 | ||
| ENC002455 |  |
0.301 | D0G4KG |  |
0.212 | ||
| ENC001084 |  |
0.294 | D0C1SF |  |
0.211 | ||
| ENC000919 |  |
0.288 | D0K7LU |  |
0.208 | ||
| ENC005958 |  |
0.274 | D03GET |  |
0.198 | ||
| ENC002620 |  |
0.272 | D01XWG |  |
0.197 | ||
| ENC002621 |  |
0.272 | D0N1FS |  |
0.197 | ||
| ENC003923 |  |
0.270 | D04XVN |  |
0.191 | ||