NPs Basic Information
|
Name |
Harzianol J
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
(1R,4R,5R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-6,12-dione
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| SMILES |
C[C@@H]1CC[C@]23[C@@H](CC(=O)[C@H](C2(C)C)C[C@H]3[C@]4([C@@H]1C(=O)C4)C)C
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| InChI |
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16+,17+,19+,20-/m1/s1
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| InChIKey |
LAJFFIPLIOGVIR-PKKSIDJUSA-N
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| Synonyms |
Harzianol J
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|
| CAS | NA | |
| PubChem CID | 156582619 | |
| ChEMBL ID | NA |
*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: | 302.5 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.642 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.895 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.27 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.016 |
| 30% Bioavailability (F30%): | 0.945 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.938 | Plasma Protein Binding (PPB): | 81.71% |
| Volume Distribution (VD): | 1.041 | Fu: | 19.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.396 |
| CYP2C19-inhibitor: | 0.126 | CYP2C19-substrate: | 0.904 |
| CYP2C9-inhibitor: | 0.335 | CYP2C9-substrate: | 0.173 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.523 |
| CYP3A4-inhibitor: | 0.501 | CYP3A4-substrate: | 0.369 |
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ADMET: Excretion
| Clearance (CL): | 15.763 | Half-life (T1/2): | 0.267 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.239 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.925 | Maximum Recommended Daily Dose: | 0.831 |
| Skin Sensitization: | 0.187 | Carcinogencity: | 0.204 |
| Eye Corrosion: | 0.35 | Eye Irritation: | 0.341 |
| Respiratory Toxicity: | 0.896 |
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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 | ||
| ENC004409 |  |
0.573 | D0I5DS |  |
0.294 | ||
| ENC002886 |  |
0.573 | D04SFH |  |
0.283 | ||
| ENC005921 |  |
0.532 | D0D2TN |  |
0.282 | ||
| ENC005924 |  |
0.532 | D0Q6NZ |  |
0.276 | ||
| ENC006062 |  |
0.398 | D0H1QY |  |
0.275 | ||
| ENC004042 |  |
0.388 | D0W2EK |  |
0.275 | ||
| ENC004410 |  |
0.372 | D09NNA |  |
0.272 | ||
| ENC004227 |  |
0.365 | D0I2SD |  |
0.270 | ||
| ENC006063 |  |
0.365 | D0U3GL |  |
0.263 | ||
| ENC003477 |  |
0.342 | D0IL7L |  |
0.262 | ||