NPs Basic Information
|
Name |
Peaurantiogriseol D
|
| Molecular Formula | C16H26O4 | |
| IUPAC Name* |
1-[(1R,2R,4aR,6S,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]-3-hydroxypropan-1-one
|
|
| SMILES |
C[C@@]1(CC[C@H]2[C@H](C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O)O
|
|
| InChI |
InChI=1S/C16H26O4/c1-14(19)7-5-12-11(10-14)4-8-15(2,20)16(12,3)13(18)6-9-17/h4,8,11-12,17,19-20H,5-7,9-10H2,1-3H3/t11-,12-,14-,15+,16-/m0/s1
|
|
| InChIKey |
LWCQKJINOCQTMW-AMSCCUFHSA-N
|
|
| Synonyms |
Peaurantiogriseol D
|
|
| CAS | NA | |
| PubChem CID | 139586324 | |
| 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: | 282.37 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.691 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.036 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.136 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.911 | Plasma Protein Binding (PPB): | 16.25% |
| Volume Distribution (VD): | 0.59 | Fu: | 64.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.804 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.064 |
| CYP3A4-inhibitor: | 0.528 | CYP3A4-substrate: | 0.699 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.387 | Half-life (T1/2): | 0.874 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.248 |
| Drug-inuced Liver Injury (DILI): | 0.048 | AMES Toxicity: | 0.037 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.169 |
| Skin Sensitization: | 0.481 | Carcinogencity: | 0.245 |
| Eye Corrosion: | 0.185 | Eye Irritation: | 0.869 |
| Respiratory Toxicity: | 0.047 |
——————————————————————————————————————————
*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 | ||
| ENC001954 |  |
0.651 | D08PIQ |  |
0.326 | ||
| ENC003775 |  |
0.625 | D0D1SG |  |
0.319 | ||
| ENC003603 |  |
0.621 | D0V9DZ |  |
0.313 | ||
| ENC005218 |  |
0.559 | D07DVK |  |
0.293 | ||
| ENC002170 |  |
0.389 | D0IT2G |  |
0.293 | ||
| ENC003792 |  |
0.364 | D0CW1P |  |
0.293 | ||
| ENC003781 |  |
0.351 | D0KR5B |  |
0.292 | ||
| ENC002380 |  |
0.329 | D0IL7L |  |
0.292 | ||
| ENC003575 |  |
0.321 | D0R7JT |  |
0.286 | ||
| ENC005787 |  |
0.321 | D03IKT |  |
0.280 | ||