NPs Basic Information
|
Name |
Septoreremophilane C
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,9-tetrahydrobenzo[f][1]benzofuran-7-one
|
|
| SMILES |
C=C1COC2(O)CC3=CC(=O)CC(C)C3(C)CC12O
|
|
| InChI |
InChI=1S/C15H20O4/c1-9-4-12(16)5-11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h5,9,17-18H,2,4,6-8H2,1,3H3/t9-,13+,14+,15-/m0/s1
|
|
| InChIKey |
UECGRGKSABZXHI-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: | -4.69 | MDCK Permeability: | 0.00002280 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.876 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 42.61% |
| Volume Distribution (VD): | 0.974 | Fu: | 65.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.814 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.045 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.062 | CYP3A4-substrate: | 0.923 |
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ADMET: Excretion
| Clearance (CL): | 3.726 | Half-life (T1/2): | 0.369 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.116 |
| Drug-inuced Liver Injury (DILI): | 0.499 | AMES Toxicity: | 0.913 |
| Rat Oral Acute Toxicity: | 0.904 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.22 | Carcinogencity: | 0.937 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.295 |
| Respiratory Toxicity: | 0.98 |
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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 | ||
| ENC005057 |  |
0.672 | D0IX6I |  |
0.271 | ||
| ENC005058 |  |
0.594 | D0Z1XD |  |
0.258 | ||
| ENC005059 |  |
0.552 | D0G6AB |  |
0.256 | ||
| ENC005055 |  |
0.522 | D0I5DS |  |
0.253 | ||
| ENC005054 |  |
0.500 | D0L2LS |  |
0.247 | ||
| ENC002288 |  |
0.457 | D0KR5B |  |
0.245 | ||
| ENC005064 |  |
0.375 | D0X4RS |  |
0.238 | ||
| ENC004782 |  |
0.370 | D0G8BV |  |
0.237 | ||
| ENC002356 |  |
0.316 | D06XMU |  |
0.236 | ||
| ENC003869 |  |
0.308 | D0IL7L |  |
0.232 | ||