NPs Basic Information
|
Name |
Diaporol C
|
| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
(1S,2R,4aR,5S,8aS)-1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
|
|
| SMILES |
C[C@@]1(CCC[C@]2([C@H]1CC[C@@]([C@@H]2CO)(C)O)C)CO
|
|
| InChI |
InChI=1S/C15H28O3/c1-13(10-17)6-4-7-14(2)11(13)5-8-15(3,18)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1
|
|
| InChIKey |
PMQQBZKKHRQDBH-VYDRJRHOSA-N
|
|
| Synonyms |
Diaporol C; CHEMBL2152459
|
|
| CAS | NA | |
| PubChem CID | 71453064 | |
| ChEMBL ID | CHEMBL2152459 |
*Note: the IUPAC Name was collected from PubChem.
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: | 256.38 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.424 | MDCK Permeability: | 0.00001050 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.013 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.647 | Plasma Protein Binding (PPB): | 54.19% |
| Volume Distribution (VD): | 0.722 | Fu: | 33.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.734 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.078 |
| CYP3A4-inhibitor: | 0.261 | CYP3A4-substrate: | 0.382 |
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ADMET: Excretion
| Clearance (CL): | 5.663 | Half-life (T1/2): | 0.674 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.252 |
| Drug-inuced Liver Injury (DILI): | 0.028 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.502 | Carcinogencity: | 0.655 |
| Eye Corrosion: | 0.216 | Eye Irritation: | 0.555 |
| Respiratory Toxicity: | 0.8 |
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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 | ||
| ENC000946 |  |
0.514 | D0S0NK |  |
0.279 | ||
| ENC002322 |  |
0.508 | D04VIS |  |
0.261 | ||
| ENC003102 |  |
0.486 | D0Z1XD |  |
0.253 | ||
| ENC002923 |  |
0.484 | D0U3GL |  |
0.253 | ||
| ENC000956 |  |
0.422 | D0Q6NZ |  |
0.253 | ||
| ENC002922 |  |
0.412 | D07QKN |  |
0.250 | ||
| ENC002917 |  |
0.406 | D0L2LS |  |
0.242 | ||
| ENC004216 |  |
0.403 | D0KR5B |  |
0.240 | ||
| ENC002494 |  |
0.391 | D0R7JT |  |
0.235 | ||
| ENC005747 |  |
0.388 | D08QKJ |  |
0.234 | ||