NPs Basic Information
|
Name |
harziandione 2
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
2-[4-(hydroxymethyl)cyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol
|
|
| SMILES |
CC(C)=CCCC(C)(O)C1CC=C(CO)CC1
|
|
| InChI |
InChI=1S/C15H26O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h5-6,14,16-17H,4,7-11H2,1-3H3/t14-,15+/m0/s1
|
|
| InChIKey |
BVHMKADTAPKRMH-LSDHHAIUSA-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: | 238.37 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.352 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.783 | Plasma Protein Binding (PPB): | 93.29% |
| Volume Distribution (VD): | 1.471 | Fu: | 5.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.165 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.681 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.355 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 12.677 | Half-life (T1/2): | 0.692 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.499 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.066 |
| Skin Sensitization: | 0.849 | Carcinogencity: | 0.604 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.936 |
| Respiratory Toxicity: | 0.074 |
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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 | ||
| ENC001455 |  |
0.712 | D0M1PQ |  |
0.241 | ||
| ENC003092 |  |
0.552 | D07QKN |  |
0.219 | ||
| ENC001812 |  |
0.470 | D0W6DG |  |
0.209 | ||
| ENC000952 |  |
0.429 | D05XQE |  |
0.205 | ||
| ENC000369 |  |
0.407 | D03VFL |  |
0.204 | ||
| ENC001981 |  |
0.381 | D0OK5I |  |
0.194 | ||
| ENC003269 |  |
0.373 | D02VPX |  |
0.189 | ||
| ENC002414 |  |
0.368 | D0T2PL |  |
0.185 | ||
| ENC000511 |  |
0.364 | D0O1UZ |  |
0.185 | ||
| ENC001078 |  |
0.333 | D0S7WX |  |
0.184 | ||