NPs Basic Information
|
Name |
Fusanoid B
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
1-(2-hydroxypropan-2-yl)-3a,6-dimethyl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
|
|
| SMILES |
CC1=CCC2C(C(C)(C)O)CCC2(C)CC1O
|
|
| InChI |
InChI=1S/C15H26O2/c1-10-5-6-12-11(14(2,3)17)7-8-15(12,4)9-13(10)16/h5,11-13,16-17H,6-9H2,1-4H3/t11-,12-,13-,15+/m1/s1
|
|
| InChIKey |
SAMUAQIBRRNOFC-BHPKHCPMSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.9 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.389 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.177 |
| 30% Bioavailability (F30%): | 0.005 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.869 | Plasma Protein Binding (PPB): | 88.53% |
| Volume Distribution (VD): | 0.956 | Fu: | 14.29% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.4 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.871 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.789 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.438 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.238 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.84 | Half-life (T1/2): | 0.259 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.246 |
| Drug-inuced Liver Injury (DILI): | 0.038 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.213 |
| Skin Sensitization: | 0.209 | Carcinogencity: | 0.108 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.15 |
| Respiratory Toxicity: | 0.034 |
——————————————————————————————————————————
*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 | ||
| ENC004622 |  |
0.607 | D07QKN |  |
0.328 | ||
| ENC002248 |  |
0.579 | D0B4RU |  |
0.239 | ||
| ENC003142 |  |
0.571 | D0K0EK |  |
0.238 | ||
| ENC003269 |  |
0.569 | D0L2LS |  |
0.236 | ||
| ENC004621 |  |
0.559 | D05BTM |  |
0.233 | ||
| ENC004616 |  |
0.525 | D0T2PL |  |
0.233 | ||
| ENC006100 |  |
0.500 | D0P0HT |  |
0.232 | ||
| ENC004618 |  |
0.475 | D04SFH |  |
0.228 | ||
| ENC004620 |  |
0.475 | D02VPX |  |
0.225 | ||
| ENC003074 |  |
0.467 | D02ZGI |  |
0.221 | ||