NPs Basic Information
|
Name |
harzianol A
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
11-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
|
|
| SMILES |
CC1=C2C(=O)CC2(C)C2CC3(O)CCC(C)C2(CC1)C3(C)C
|
|
| InChI |
InChI=1S/C20H30O2/c1-12-6-9-20-13(2)7-8-19(22,17(20,3)4)11-15(20)18(5)10-14(21)16(12)18/h13,15,22H,6-11H2,1-5H3/t13-,15+,18+,19-,20-/m1/s1
|
|
| InChIKey |
DBUYMFJNUZRYFK-CAHYCAQDSA-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: | 302.46 | ALogp: | 4.3 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.871 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.722 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.198 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.374 | Plasma Protein Binding (PPB): | 91.31% |
| Volume Distribution (VD): | 0.785 | Fu: | 11.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.649 |
| CYP2C19-inhibitor: | 0.274 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.268 | CYP2C9-substrate: | 0.169 |
| CYP2D6-inhibitor: | 0.214 | CYP2D6-substrate: | 0.574 |
| CYP3A4-inhibitor: | 0.69 | CYP3A4-substrate: | 0.529 |
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ADMET: Excretion
| Clearance (CL): | 17.509 | Half-life (T1/2): | 0.076 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.469 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.244 | Maximum Recommended Daily Dose: | 0.872 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.611 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC006062 |  |
0.634 | D04GJN |  |
0.309 | ||
| ENC004042 |  |
0.573 | D0L2LS |  |
0.305 | ||
| ENC002886 |  |
0.553 | D0Z1XD |  |
0.304 | ||
| ENC004411 |  |
0.494 | D0I2SD |  |
0.296 | ||
| ENC005921 |  |
0.439 | D0Q6NZ |  |
0.289 | ||
| ENC005924 |  |
0.407 | D0IX6I |  |
0.275 | ||
| ENC004409 |  |
0.372 | D04SFH |  |
0.270 | ||
| ENC002989 |  |
0.370 | D0G8BV |  |
0.268 | ||
| ENC005896 |  |
0.368 | D0X4RS |  |
0.266 | ||
| ENC004209 |  |
0.359 | D0U3GL |  |
0.263 | ||