NPs Basic Information
|
Name |
Diaporol B
|
| Molecular Formula | C15H26O4 | |
| IUPAC Name* |
(4aR,5S,6R,8aS)-6,8a-dihydroxy-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one
|
|
| SMILES |
C[C@]12CCC(=O)C([C@@]1(CC[C@@]([C@@H]2CO)(C)O)O)(C)C
|
|
| InChI |
InChI=1S/C15H26O4/c1-12(2)11(17)5-6-13(3)10(9-16)14(4,18)7-8-15(12,13)19/h10,16,18-19H,5-9H2,1-4H3/t10-,13-,14-,15-/m1/s1
|
|
| InChIKey |
UVZJNSNTYDRWNA-JUDXGUMMSA-N
|
|
| Synonyms |
Diaporol B; CHEMBL2152458
|
|
| CAS | NA | |
| PubChem CID | 71453063 | |
| ChEMBL ID | CHEMBL2152458 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 270.36 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.678 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.074 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.018 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.697 | Plasma Protein Binding (PPB): | 26.42% |
| Volume Distribution (VD): | 0.51 | Fu: | 64.28% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.875 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.132 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.096 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.468 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.752 | Half-life (T1/2): | 0.812 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.41 |
| Drug-inuced Liver Injury (DILI): | 0.078 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.204 | Maximum Recommended Daily Dose: | 0.161 |
| Skin Sensitization: | 0.104 | Carcinogencity: | 0.439 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.378 |
| Respiratory Toxicity: | 0.883 |
——————————————————————————————————————————
*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 | ||
| ENC002322 |  |
0.455 | D0L2LS |  |
0.281 | ||
| ENC004661 |  |
0.449 | D0Z1XD |  |
0.279 | ||
| ENC003899 |  |
0.417 | D0H1QY |  |
0.279 | ||
| ENC002918 |  |
0.406 | D0R7JT |  |
0.271 | ||
| ENC002907 |  |
0.392 | D0KR5B |  |
0.263 | ||
| ENC004718 |  |
0.392 | D0I2SD |  |
0.258 | ||
| ENC003100 |  |
0.353 | D04GJN |  |
0.258 | ||
| ENC004664 |  |
0.352 | D0Y2YP |  |
0.255 | ||
| ENC003910 |  |
0.347 | D0CW1P |  |
0.253 | ||
| ENC002037 |  |
0.346 | D07DVK |  |
0.253 | ||