NPs Basic Information
|
Name |
Harzianol G
|
| Molecular Formula | C20H34O2 | |
| IUPAC Name* |
(1R,4S,5S,8S,9S,11S,12S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-4,12-diol
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| SMILES |
C[C@@H]1C[C@@H]([C@H]2C[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/c1-12-10-14(21)13-11-16-18(4)7-6-15(18)19(5,22)8-9-20(12,16)17(13,2)3/h12-16,21-22H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18-,19+,20-/m1/s1
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| InChIKey |
YUFHNNLPMIWLMJ-FDNQLUPWSA-N
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|
| Synonyms |
Harzianol G
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|
| CAS | NA | |
| PubChem CID | 156582617 | |
| 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: | 4.1 |
| 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: | 0.685 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.7 | MDCK Permeability: | 0.00001880 |
| Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.735 |
| 30% Bioavailability (F30%): | 0.886 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.48 | Plasma Protein Binding (PPB): | 77.65% |
| Volume Distribution (VD): | 1.037 | Fu: | 23.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.04 | CYP1A2-substrate: | 0.42 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.867 |
| CYP2C9-inhibitor: | 0.074 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.654 | CYP3A4-substrate: | 0.387 |
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ADMET: Excretion
| Clearance (CL): | 13.726 | Half-life (T1/2): | 0.213 |
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ADMET: Toxicity
| hERG Blockers: | 0.13 | Human Hepatotoxicity (H-HT): | 0.384 |
| Drug-inuced Liver Injury (DILI): | 0.031 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.879 | Maximum Recommended Daily Dose: | 0.819 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.557 |
| Eye Corrosion: | 0.979 | Eye Irritation: | 0.717 |
| 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 | D03ZTE |  |
0.283 | ||
| ENC006063 |  |
0.681 | D0G3SH |  |
0.283 | ||
| ENC004409 |  |
0.662 | D0I2SD |  |
0.283 | ||
| ENC004411 |  |
0.573 | D04SFH |  |
0.283 | ||
| ENC004042 |  |
0.494 | D00VZZ |  |
0.281 | ||
| ENC003219 |  |
0.468 | D0L2LS |  |
0.278 | ||
| ENC002099 |  |
0.439 | D0U3GL |  |
0.277 | ||
| ENC001893 |  |
0.417 | D0Q6NZ |  |
0.276 | ||
| ENC002608 |  |
0.393 | D0X7XG |  |
0.274 | ||
| ENC003581 |  |
0.379 | D03XOC |  |
0.273 | ||