NPs Basic Information
|
Name |
Peaurantiogriseol B
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
1-[(1S,2S,4aR,6S,8aS)-6-(hydroxymethyl)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
|
|
| SMILES |
C[C@H]1C=C[C@H]2C[C@H](CC[C@@H]2[C@@]1(C)C(=O)CCO)CO
|
|
| InChI |
InChI=1S/C16H26O3/c1-11-3-5-13-9-12(10-18)4-6-14(13)16(11,2)15(19)7-8-17/h3,5,11-14,17-18H,4,6-10H2,1-2H3/t11-,12-,13-,14-,16-/m0/s1
|
|
| InChIKey |
VWJYVZMBUDAVGY-YGJAXBLXSA-N
|
|
| Synonyms |
Peaurantiogriseol B
|
|
| CAS | NA | |
| PubChem CID | 139588399 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 266.38 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.769 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.476 | MDCK Permeability: | 0.00027298 |
| Pgp-inhibitor: | 0.117 | Pgp-substrate: | 0.62 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.017 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.821 | Plasma Protein Binding (PPB): | 18.33% |
| Volume Distribution (VD): | 0.783 | Fu: | 48.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.12 | CYP1A2-substrate: | 0.726 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.764 |
| CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.076 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.619 | CYP3A4-substrate: | 0.261 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 14.005 | Half-life (T1/2): | 0.9 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.351 |
| Drug-inuced Liver Injury (DILI): | 0.064 | AMES Toxicity: | 0.104 |
| Rat Oral Acute Toxicity: | 0.491 | Maximum Recommended Daily Dose: | 0.075 |
| Skin Sensitization: | 0.846 | Carcinogencity: | 0.56 |
| Eye Corrosion: | 0.956 | Eye Irritation: | 0.978 |
| Respiratory Toxicity: | 0.938 |
——————————————————————————————————————————
*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 | ||
| ENC003603 |  |
0.631 | D08PIQ |  |
0.250 | ||
| ENC003775 |  |
0.609 | D0I5DS |  |
0.250 | ||
| ENC003781 |  |
0.585 | D07VBA |  |
0.248 | ||
| ENC001954 |  |
0.493 | D0CW1P |  |
0.245 | ||
| ENC005218 |  |
0.419 | D0IT2G |  |
0.245 | ||
| ENC003798 |  |
0.400 | D07DVK |  |
0.245 | ||
| ENC003132 |  |
0.375 | D0D1SG |  |
0.242 | ||
| ENC003690 |  |
0.364 | D03SXE |  |
0.241 | ||
| ENC004028 |  |
0.359 | D0CZ1Q |  |
0.238 | ||
| ENC003119 |  |
0.358 | D0V9DZ |  |
0.238 | ||