NPs Basic Information
|
Name |
harzianone
|
| Molecular Formula | C20H30O | |
| IUPAC Name* |
4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
|
|
| SMILES |
CC1=C2C(=O)CC2(C)C2CC3CCC(C)C2(CC1)C3(C)C
|
|
| InChI |
InChI=1S/C20H30O/c1-12-8-9-20-13(2)6-7-14(18(20,3)4)10-16(20)19(5)11-15(21)17(12)19/h13-14,16H,6-11H2,1-5H3/t13-,14+,16+,19+,20-/m1/s1
|
|
| InChIKey |
ACGJQDXMQVADJC-CJRNAPGESA-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: | 286.46 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.578 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.912 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.812 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.46 |
| 30% Bioavailability (F30%): | 0.93 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.317 | Plasma Protein Binding (PPB): | 97.27% |
| Volume Distribution (VD): | 1.014 | Fu: | 3.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.101 | CYP1A2-substrate: | 0.625 |
| CYP2C19-inhibitor: | 0.492 | CYP2C19-substrate: | 0.947 |
| CYP2C9-inhibitor: | 0.543 | CYP2C9-substrate: | 0.439 |
| CYP2D6-inhibitor: | 0.34 | CYP2D6-substrate: | 0.771 |
| CYP3A4-inhibitor: | 0.815 | CYP3A4-substrate: | 0.534 |
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ADMET: Excretion
| Clearance (CL): | 17.686 | Half-life (T1/2): | 0.062 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.11 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.658 |
| Skin Sensitization: | 0.172 | Carcinogencity: | 0.104 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.17 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002886 |  |
0.681 | D0V8HA |  |
0.309 | ||
| ENC004042 |  |
0.681 | D0Q6NZ |  |
0.309 | ||
| ENC004707 |  |
0.634 | D0I2SD |  |
0.302 | ||
| ENC005921 |  |
0.506 | D04GJN |  |
0.302 | ||
| ENC005924 |  |
0.488 | D0Z1XD |  |
0.297 | ||
| ENC004227 |  |
0.481 | D04SFH |  |
0.289 | ||
| ENC006063 |  |
0.481 | D0G8BV |  |
0.287 | ||
| ENC002225 |  |
0.429 | D0H1QY |  |
0.284 | ||
| ENC002989 |  |
0.420 | D0U3GL |  |
0.283 | ||
| ENC004412 |  |
0.398 | D0L2LS |  |
0.271 | ||