NPs Basic Information
|
Name |
Harzianol H
|
| Molecular Formula | C20H34O2 | |
| IUPAC Name* |
(1R,4S,5S,8S,9S,11R,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-4,11-diol
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| SMILES |
C[C@@H]1CC[C@]2(C[C@@H]3[C@@]1(C2(C)C)CC[C@]([C@@H]4[C@]3(CC4)C)(C)O)O
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|
| InChI |
InChI=1S/C20H34O2/c1-13-6-9-19(22)12-15-17(4)8-7-14(17)18(5,21)10-11-20(13,15)16(19,2)3/h13-15,21-22H,6-12H2,1-5H3/t13-,14+,15+,17-,18+,19-,20-/m1/s1
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|
| InChIKey |
YMSPFIMYOMXQGG-YAWCKDJDSA-N
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|
| Synonyms |
Harzianol H
|
|
| CAS | NA | |
| PubChem CID | 156582618 | |
| 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: | 306.5 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.679 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.641 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.483 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.328 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.47 | Plasma Protein Binding (PPB): | 87.55% |
| Volume Distribution (VD): | 1.22 | Fu: | 13.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.506 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.862 |
| CYP2C9-inhibitor: | 0.166 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.162 |
| CYP3A4-inhibitor: | 0.837 | CYP3A4-substrate: | 0.412 |
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ADMET: Excretion
| Clearance (CL): | 10.23 | Half-life (T1/2): | 0.177 |
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ADMET: Toxicity
| hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.534 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.781 | Maximum Recommended Daily Dose: | 0.821 |
| Skin Sensitization: | 0.88 | Carcinogencity: | 0.645 |
| Eye Corrosion: | 0.929 | Eye Irritation: | 0.836 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC006063 |  |
0.634 | D0L2LS |  |
0.292 | ||
| ENC004227 |  |
0.634 | D0Z1XD |  |
0.277 | ||
| ENC004410 |  |
0.573 | D0U3GL |  |
0.277 | ||
| ENC004409 |  |
0.553 | D0Q6NZ |  |
0.276 | ||
| ENC004707 |  |
0.494 | D0I2SD |  |
0.270 | ||
| ENC003219 |  |
0.487 | D08QKJ |  |
0.257 | ||
| ENC001893 |  |
0.457 | D03XOC |  |
0.248 | ||
| ENC002608 |  |
0.444 | D0R7JT |  |
0.245 | ||
| ENC003100 |  |
0.417 | D04GJN |  |
0.245 | ||
| ENC002266 |  |
0.415 | D0B4RU |  |
0.242 | ||