NPs Basic Information
|
Name |
Diaporol I
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
|
|
| SMILES |
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2C(=O)O)(C)O)(C)C
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|
| InChI |
InChI=1S/C15H26O3/c1-13(2)7-5-8-14(3)10(13)6-9-15(4,18)11(14)12(16)17/h10-11,18H,5-9H2,1-4H3,(H,16,17)/t10-,11+,14-,15+/m0/s1
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|
| InChIKey |
VYGRCVWARMYZPO-IDTSFGKNSA-N
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|
| Synonyms |
Diaporol I; CHEMBL2152465
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|
| CAS | NA | |
| PubChem CID | 71461981 | |
| ChEMBL ID | CHEMBL2152465 |
*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: | 254.36 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.927 | MDCK Permeability: | 0.00002220 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.055 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.357 | Plasma Protein Binding (PPB): | 80.82% |
| Volume Distribution (VD): | 0.414 | Fu: | 28.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.423 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.691 |
| CYP2C9-inhibitor: | 0.085 | CYP2C9-substrate: | 0.87 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 4.525 | Half-life (T1/2): | 0.519 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.278 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.311 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.899 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.949 |
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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 | ||
| ENC003102 |  |
0.561 | D01CKY |  |
0.289 | ||
| ENC000946 |  |
0.544 | D0I2SD |  |
0.278 | ||
| ENC001452 |  |
0.524 | D04GJN |  |
0.278 | ||
| ENC004661 |  |
0.508 | D0Z1XD |  |
0.271 | ||
| ENC002608 |  |
0.500 | D0U3GL |  |
0.271 | ||
| ENC004662 |  |
0.492 | D0Q6NZ |  |
0.270 | ||
| ENC002266 |  |
0.486 | D0L2LS |  |
0.258 | ||
| ENC002918 |  |
0.484 | D07QKN |  |
0.254 | ||
| ENC002322 |  |
0.469 | D00HWO |  |
0.253 | ||
| ENC000956 |  |
0.452 | D0B4RU |  |
0.247 | ||