NPs Basic Information
|
Name |
Harzianol I
|
| Molecular Formula | C20H34O | |
| IUPAC Name* |
(1R,4S,5S,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecan-4-ol
|
|
| SMILES |
C[C@@H]1CC[C@H]2C[C@@H]3[C@@]1(C2(C)C)CC[C@]([C@@H]4[C@]3(CC4)C)(C)O
|
|
| InChI |
InChI=1S/C20H34O/c1-13-6-7-14-12-16-18(4)9-8-15(18)19(5,21)10-11-20(13,16)17(14,2)3/h13-16,21H,6-12H2,1-5H3/t13-,14+,15+,16+,18-,19+,20-/m1/s1
|
|
| InChIKey |
ZJOCDGPZPWKJOO-RLDYGABPSA-N
|
|
| Synonyms |
Harzianol I
|
|
| CAS | NA | |
| PubChem CID | 154720051 | |
| 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: | 290.5 | ALogp: | 5.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.636 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.661 | MDCK Permeability: | 0.00001630 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.737 |
| 30% Bioavailability (F30%): | 0.924 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.346 | Plasma Protein Binding (PPB): | 92.40% |
| Volume Distribution (VD): | 1.185 | Fu: | 7.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.119 | CYP1A2-substrate: | 0.31 |
| CYP2C19-inhibitor: | 0.135 | CYP2C19-substrate: | 0.892 |
| CYP2C9-inhibitor: | 0.258 | CYP2C9-substrate: | 0.087 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.339 |
| CYP3A4-inhibitor: | 0.782 | CYP3A4-substrate: | 0.389 |
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ADMET: Excretion
| Clearance (CL): | 13.662 | Half-life (T1/2): | 0.104 |
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ADMET: Toxicity
| hERG Blockers: | 0.099 | Human Hepatotoxicity (H-HT): | 0.311 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.54 | Maximum Recommended Daily Dose: | 0.883 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.47 |
| Eye Corrosion: | 0.986 | Eye Irritation: | 0.882 |
| Respiratory Toxicity: | 0.976 |
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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 | ||
 |
D0U3GL |  |
0.341 | ||||
|
D0Q6NZ |  |
0.323 | ||||
|
D08QKJ |  |
0.316 | ||||
|
D00VZZ |  |
0.315 | ||||
|
D0V8HA |  |
0.309 | ||||
|
D04DJN |  |
0.303 | ||||
|
D0I2SD |  |
0.302 | ||||
|
D0Z1XD |  |
0.297 | ||||
|
D09NNA |  |
0.277 | ||||
|
D06XMU |  |
0.275 | ||||