NPs Basic Information
|
Name |
Harzianol F
|
| Molecular Formula | C20H32O2 | |
| IUPAC Name* |
(1R,4S,5S,8S,9S,11S,14R)-4-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecan-12-one
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| SMILES |
C[C@@H]1CC(=O)[C@H]2C[C@@H]3[C@@]1(C2(C)C)CC[C@]([C@@H]4[C@]3(CC4)C)(C)O
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|
| InChI |
InChI=1S/C20H32O2/c1-12-10-14(21)13-11-16-18(4)7-6-15(18)19(5,22)8-9-20(12,16)17(13,2)3/h12-13,15-16,22H,6-11H2,1-5H3/t12-,13-,15+,16+,18-,19+,20-/m1/s1
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| InChIKey |
MHHVEESUQSHQSX-GYAUPFHISA-N
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|
| Synonyms |
Harzianol F
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|
| CAS | NA | |
| PubChem CID | 156582616 | |
| 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: | 304.5 | ALogp: | 3.8 |
| 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: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00002010 |
| Pgp-inhibitor: | 0.924 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.887 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.736 | Plasma Protein Binding (PPB): | 83.33% |
| Volume Distribution (VD): | 0.978 | Fu: | 17.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.401 |
| CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.865 |
| CYP2C9-inhibitor: | 0.156 | CYP2C9-substrate: | 0.103 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.222 |
| CYP3A4-inhibitor: | 0.629 | CYP3A4-substrate: | 0.385 |
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ADMET: Excretion
| Clearance (CL): | 16.188 | Half-life (T1/2): | 0.247 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.233 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.946 | Maximum Recommended Daily Dose: | 0.875 |
| Skin Sensitization: | 0.416 | Carcinogencity: | 0.623 |
| Eye Corrosion: | 0.308 | Eye Irritation: | 0.422 |
| 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 | ||
| ENC004227 |  |
0.681 | D0U3GL |  |
0.319 | ||
| ENC006063 |  |
0.681 | D0I2SD |  |
0.309 | ||
| ENC004410 |  |
0.662 | D0Q6NZ |  |
0.302 | ||
| ENC004412 |  |
0.573 | D0Z1XD |  |
0.290 | ||
| ENC004411 |  |
0.553 | D04DJN |  |
0.283 | ||
| ENC005921 |  |
0.532 | D0L2LS |  |
0.278 | ||
| ENC005924 |  |
0.494 | D0H1QY |  |
0.275 | ||
| ENC002886 |  |
0.494 | D09NNA |  |
0.272 | ||
| ENC003219 |  |
0.450 | D04GJN |  |
0.270 | ||
| ENC001452 |  |
0.421 | D08QKJ |  |
0.270 | ||