NPs Basic Information
|
Name |
Harziandione
|
| Molecular Formula | C20H28O2 | |
| IUPAC Name* |
(1R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,12-dione
|
|
| SMILES |
C[C@@H]1CC(=O)[C@H]2C[C@@H]3[C@@]1(C2(C)C)CCC(=C4[C@]3(CC4=O)C)C
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|
| InChI |
InChI=1S/C20H28O2/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/h12-13,16H,6-10H2,1-5H3/t12-,13-,16+,19+,20-/m1/s1
|
|
| InChIKey |
KRCGGWPCKKCUQE-GECVKMDCSA-N
|
|
| Synonyms |
Harziandione; Hardiandione; DTXSID701318029; 145525-30-0
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|
| CAS | 145525-30-0 | |
| PubChem CID | 60203966 | |
| 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: | 300.4 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 34.1 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.639 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.917 | MDCK Permeability: | 0.00002170 |
| Pgp-inhibitor: | 0.836 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.055 |
| 30% Bioavailability (F30%): | 0.881 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.256 | Plasma Protein Binding (PPB): | 88.62% |
| Volume Distribution (VD): | 0.489 | Fu: | 14.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.58 |
| CYP2C19-inhibitor: | 0.659 | CYP2C19-substrate: | 0.881 |
| CYP2C9-inhibitor: | 0.552 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.224 |
| CYP3A4-inhibitor: | 0.836 | CYP3A4-substrate: | 0.519 |
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ADMET: Excretion
| Clearance (CL): | 13.505 | Half-life (T1/2): | 0.27 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.216 |
| Drug-inuced Liver Injury (DILI): | 0.079 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.543 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.259 | Carcinogencity: | 0.557 |
| Eye Corrosion: | 0.095 | Eye Irritation: | 0.196 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC005921 |  |
0.686 | D0G8BV |  |
0.295 | ||
| ENC006062 |  |
0.681 | D0D2VS |  |
0.277 | ||
| ENC005924 |  |
0.681 | D0I2SD |  |
0.270 | ||
| ENC004042 |  |
0.662 | D04GJN |  |
0.270 | ||
| ENC004412 |  |
0.573 | D0I5DS |  |
0.269 | ||
| ENC004707 |  |
0.553 | D0IX6I |  |
0.262 | ||
| ENC004409 |  |
0.494 | D04SFH |  |
0.257 | ||
| ENC002989 |  |
0.351 | D0H1QY |  |
0.257 | ||
| ENC005896 |  |
0.351 | D0D2TN |  |
0.257 | ||
| ENC002225 |  |
0.342 | D0X4RS |  |
0.255 | ||