NPs Basic Information
|
Name |
Septoreremophilane I
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
|
|
| SMILES |
C=C(CO)C1CC2(C)C(=CC1O)CCCC2C
|
|
| InChI |
InChI=1S/C15H24O2/c1-10(9-16)13-8-15(3)11(2)5-4-6-12(15)7-14(13)17/h7,11,13-14,16-17H,1,4-6,8-9H2,2-3H3/t11-,13-,14-,15+/m1/s1
|
|
| InChIKey |
UXCJUICTNVRSRT-NGFQHRJXSA-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: | 236.35 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.431 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.702 |
| 30% Bioavailability (F30%): | 0.537 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 58.49% |
| Volume Distribution (VD): | 1.049 | Fu: | 53.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.518 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.149 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.712 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 8.284 | Half-life (T1/2): | 0.357 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.155 |
| Drug-inuced Liver Injury (DILI): | 0.078 | AMES Toxicity: | 0.284 |
| Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.259 |
| Skin Sensitization: | 0.077 | Carcinogencity: | 0.894 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.945 |
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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 | ||
| ENC001829 |  |
0.475 | D0IT2G |  |
0.274 | ||
| ENC001437 |  |
0.475 | D07DVK |  |
0.274 | ||
| ENC001078 |  |
0.460 | D0CW1P |  |
0.274 | ||
| ENC005063 |  |
0.446 | D0KR5B |  |
0.272 | ||
| ENC005065 |  |
0.394 | D0CZ1Q |  |
0.266 | ||
| ENC001832 |  |
0.381 | D0D1SG |  |
0.258 | ||
| ENC001924 |  |
0.381 | D0I1LH |  |
0.255 | ||
| ENC004555 |  |
0.362 | D0I5DS |  |
0.253 | ||
| ENC005060 |  |
0.352 | D0R7JT |  |
0.253 | ||
| ENC000965 |  |
0.348 | D03HYX |  |
0.247 | ||