NPs Basic Information
|
Name |
3S-hydroxyharzianone
|
| Molecular Formula | C20H30O2 | |
| IUPAC Name* |
(1R,8S,9S,11S,12S,14R)-12-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
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|
| SMILES |
C[C@@H]1C[C@@H]([C@H]2C[C@@H]3[C@@]1(C2(C)C)CCC(=C4[C@]3(CC4=O)C)C)O
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|
| InChI |
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h12-14,16,21H,6-10H2,1-5H3/t12-,13-,14+,16+,19+,20-/m1/s1
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| InChIKey |
KQUHUKAWDGLHKL-SVSSMPNYSA-N
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|
| Synonyms |
3S-hydroxyharzianone
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|
| CAS | NA | |
| PubChem CID | 146682504 | |
| 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: | 302.5 | ALogp: | 3.6 |
| 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: | 0.703 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.833 | MDCK Permeability: | 0.00001920 |
| Pgp-inhibitor: | 0.959 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.956 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.188 | Plasma Protein Binding (PPB): | 86.80% |
| Volume Distribution (VD): | 0.52 | Fu: | 19.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.634 |
| CYP2C19-inhibitor: | 0.436 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.318 | CYP2C9-substrate: | 0.085 |
| CYP2D6-inhibitor: | 0.144 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.791 | CYP3A4-substrate: | 0.554 |
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ADMET: Excretion
| Clearance (CL): | 12.815 | Half-life (T1/2): | 0.229 |
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ADMET: Toxicity
| hERG Blockers: | 0.102 | Human Hepatotoxicity (H-HT): | 0.31 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.781 | Maximum Recommended Daily Dose: | 0.906 |
| Skin Sensitization: | 0.867 | Carcinogencity: | 0.56 |
| Eye Corrosion: | 0.62 | Eye Irritation: | 0.351 |
| Respiratory Toxicity: | 0.977 |
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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 |  |
0.681 | D04SFH |  |
0.309 | ||
| ENC002886 |  |
0.662 | D0D2TN |  |
0.307 | ||
| ENC004707 |  |
0.573 | D0I2SD |  |
0.296 | ||
| ENC005921 |  |
0.553 | D0Y2YP |  |
0.288 | ||
| ENC005924 |  |
0.494 | D04GJN |  |
0.283 | ||
| ENC004410 |  |
0.494 | D0Z1XD |  |
0.277 | ||
| ENC005896 |  |
0.405 | D0Q6NZ |  |
0.276 | ||
| ENC004412 |  |
0.388 | D0I5DS |  |
0.269 | ||
| ENC004409 |  |
0.372 | D0K0EK |  |
0.269 | ||
| ENC004209 |  |
0.359 | D06XMU |  |
0.269 | ||