NPs Basic Information
|
Name |
Septoreremophilane G
|
| Molecular Formula | C15H22O4 | |
| IUPAC Name* |
3,8-dihydroxy-3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
|
|
| SMILES |
C=C(CO)C1(O)CC2(C)C(=CC1=O)C(O)CCC2C
|
|
| InChI |
InChI=1S/C15H22O4/c1-9-4-5-12(17)11-6-13(18)15(19,10(2)7-16)8-14(9,11)3/h6,9,12,16-17,19H,2,4-5,7-8H2,1,3H3/t9-,12+,14+,15+/m1/s1
|
|
| InChIKey |
FKLLOEUMSNYXRZ-JYBASQMISA-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: | 1.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.643 | MDCK Permeability: | 0.00001510 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.216 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.746 | Plasma Protein Binding (PPB): | 45.82% |
| Volume Distribution (VD): | 0.53 | Fu: | 62.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.811 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.823 |
| CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.092 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.087 | CYP3A4-substrate: | 0.697 |
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ADMET: Excretion
| Clearance (CL): | 3.539 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.146 |
| Drug-inuced Liver Injury (DILI): | 0.289 | AMES Toxicity: | 0.9 |
| Rat Oral Acute Toxicity: | 0.41 | Maximum Recommended Daily Dose: | 0.077 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.123 |
| Respiratory Toxicity: | 0.866 |
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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 | ||
| ENC002482 |  |
0.578 | D0KR5B |  |
0.301 | ||
| ENC004555 |  |
0.400 | D08PIQ |  |
0.295 | ||
| ENC005062 |  |
0.352 | D0IT2G |  |
0.289 | ||
| ENC004784 |  |
0.333 | D0CW1P |  |
0.289 | ||
| ENC002779 |  |
0.327 | D03IKT |  |
0.289 | ||
| ENC002780 |  |
0.321 | D07DVK |  |
0.289 | ||
| ENC002356 |  |
0.321 | D0D1SG |  |
0.287 | ||
| ENC001526 |  |
0.319 | D0R7JT |  |
0.281 | ||
| ENC002770 |  |
0.317 | D0V9DZ |  |
0.281 | ||
| ENC005065 |  |
0.315 | D0C8HR |  |
0.277 | ||