NPs Basic Information
|
Name |
Septoreremophilane B
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
|
|
| SMILES |
C=C1COC2(O)C=C3C(=O)CCC(C)C3(C)CC12O
|
|
| InChI |
InChI=1S/C15H20O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h6,9,17-18H,2,4-5,7-8H2,1,3H3/t9-,13+,14+,15-/m0/s1
|
|
| InChIKey |
YFLXBCBXTNHPLH-MOZUYYIMSA-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: | 264.32 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.655 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.631 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.054 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 60.58% |
| Volume Distribution (VD): | 0.972 | Fu: | 51.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.047 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.086 | CYP2C9-substrate: | 0.046 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.092 | CYP3A4-substrate: | 0.927 |
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ADMET: Excretion
| Clearance (CL): | 4.719 | Half-life (T1/2): | 0.236 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.54 |
| Drug-inuced Liver Injury (DILI): | 0.072 | AMES Toxicity: | 0.761 |
| Rat Oral Acute Toxicity: | 0.882 | Maximum Recommended Daily Dose: | 0.766 |
| Skin Sensitization: | 0.232 | Carcinogencity: | 0.919 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC002288 |  |
0.569 | D0G6AB |  |
0.270 | ||
| ENC005056 |  |
0.522 | D0D2VS |  |
0.244 | ||
| ENC005054 |  |
0.500 | D0I5DS |  |
0.240 | ||
| ENC005057 |  |
0.500 | D04GJN |  |
0.240 | ||
| ENC005058 |  |
0.437 | D0IX6I |  |
0.232 | ||
| ENC005059 |  |
0.387 | D0A2AJ |  |
0.232 | ||
| ENC003868 |  |
0.342 | D0Z1XD |  |
0.231 | ||
| ENC003869 |  |
0.342 | D0I2SD |  |
0.227 | ||
| ENC002356 |  |
0.316 | D04VIS |  |
0.227 | ||
| ENC005060 |  |
0.312 | D0IT2G |  |
0.223 | ||