NPs Basic Information
|
Name |
Septoreremophilane A
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one
|
|
| SMILES |
C=C1COC2(O)CC3C(=O)CCC(C)C3(C)CC12O
|
|
| InChI |
InChI=1S/C15H22O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h9,11,17-18H,2,4-8H2,1,3H3/t9-,11+,13+,14+,15-/m0/s1
|
|
| InChIKey |
LDFKATHFNJANIH-OANMRLRGSA-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: | 266.34 | ALogp: | 1.4 |
| 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: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.685 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.816 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.971 | Plasma Protein Binding (PPB): | 45.04% |
| Volume Distribution (VD): | 1.203 | Fu: | 61.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.963 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.83 |
| CYP2C9-inhibitor: | 0.049 | CYP2C9-substrate: | 0.056 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.312 |
| CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.771 |
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ADMET: Excretion
| Clearance (CL): | 6.237 | Half-life (T1/2): | 0.371 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.281 |
| Drug-inuced Liver Injury (DILI): | 0.099 | AMES Toxicity: | 0.655 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.551 |
| Skin Sensitization: | 0.134 | Carcinogencity: | 0.894 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.561 |
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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 | ||
| ENC005056 |  |
0.500 | D0G6AB |  |
0.256 | ||
| ENC005055 |  |
0.500 | D04VIS |  |
0.253 | ||
| ENC005057 |  |
0.500 | D0L2LS |  |
0.247 | ||
| ENC005058 |  |
0.457 | D0I5DS |  |
0.240 | ||
| ENC005059 |  |
0.405 | D07DVK |  |
0.235 | ||
| ENC002288 |  |
0.378 | D0FL5V |  |
0.235 | ||
| ENC002654 |  |
0.321 | D0IT2G |  |
0.235 | ||
| ENC002356 |  |
0.316 | D03HYX |  |
0.235 | ||
| ENC003980 |  |
0.307 | D0CW1P |  |
0.235 | ||
| ENC000613 |  |
0.300 | D0IL7L |  |
0.232 | ||