NPs Basic Information
|
Name |
(3S)-ozoroalide
|
| Molecular Formula | C17H24O4 | |
| IUPAC Name* |
16-hydroxy-14-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
|
|
| SMILES |
COc1cc(O)c2c(c1)CCCCCCCC(C)OC2=O
|
|
| InChI |
InChI=1S/C17H24O4/c1-12-8-6-4-3-5-7-9-13-10-14(20-2)11-15(18)16(13)17(19)21-12/h10-12,18H,3-9H2,1-2H3/t12-/m0/s1
|
|
| InChIKey |
XITNBSAHLJLWEN-LBPRGKRZSA-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: | 292.38 | ALogp: | 3.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.774 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.719 | MDCK Permeability: | 0.00003330 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.705 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.35 | Plasma Protein Binding (PPB): | 98.73% |
| Volume Distribution (VD): | 1.123 | Fu: | 1.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.758 |
| CYP2C19-inhibitor: | 0.865 | CYP2C19-substrate: | 0.231 |
| CYP2C9-inhibitor: | 0.542 | CYP2C9-substrate: | 0.958 |
| CYP2D6-inhibitor: | 0.901 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.595 | CYP3A4-substrate: | 0.111 |
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ADMET: Excretion
| Clearance (CL): | 7.53 | Half-life (T1/2): | 0.308 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.555 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.598 |
| Skin Sensitization: | 0.887 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.047 | Eye Irritation: | 0.871 |
| Respiratory Toxicity: | 0.623 |
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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 | ||
| ENC005003 |  |
0.769 | D07GRH |  |
0.295 | ||
| ENC002297 |  |
0.769 | D09OBB |  |
0.286 | ||
| ENC005004 |  |
0.761 | D0P6VV |  |
0.264 | ||
| ENC002298 |  |
0.761 | D03VPC |  |
0.264 | ||
| ENC001527 |  |
0.704 | D0X5KF |  |
0.258 | ||
| ENC005007 |  |
0.640 | D04JHN |  |
0.253 | ||
| ENC003318 |  |
0.636 | D03SKD |  |
0.253 | ||
| ENC000757 |  |
0.587 | D0J1ML |  |
0.253 | ||
| ENC002701 |  |
0.581 | D07MGA |  |
0.250 | ||
| ENC003244 |  |
0.581 | D0G4YT |  |
0.250 | ||