NPs Basic Information
|
Name |
Peaurantiogriseol E
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
(4aS,6aR,8R,10aR,10bR)-8-(hydroxymethyl)-4a,10b-dimethyl-2,3,6a,7,8,9,10,10a-octahydrobenzo[f]chromen-1-one
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|
| SMILES |
C[C@]12C=C[C@H]3C[C@@H](CC[C@H]3[C@]1(C(=O)CCO2)C)CO
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|
| InChI |
InChI=1S/C16H24O3/c1-15-7-5-12-9-11(10-17)3-4-13(12)16(15,2)14(18)6-8-19-15/h5,7,11-13,17H,3-4,6,8-10H2,1-2H3/t11-,12+,13-,15+,16+/m1/s1
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|
| InChIKey |
KWZDAZLEQWOPGV-WALBABNVSA-N
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|
| Synonyms |
Peaurantiogriseol E
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|
| CAS | NA | |
| PubChem CID | 139588522 | |
| 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: | 264.36 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.74 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.628 | MDCK Permeability: | 0.00002120 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.889 | Plasma Protein Binding (PPB): | 55.13% |
| Volume Distribution (VD): | 0.688 | Fu: | 36.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.888 |
| CYP2C19-inhibitor: | 0.114 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.073 | CYP2C9-substrate: | 0.079 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.833 | CYP3A4-substrate: | 0.724 |
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ADMET: Excretion
| Clearance (CL): | 7.136 | Half-life (T1/2): | 0.839 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.455 |
| Drug-inuced Liver Injury (DILI): | 0.252 | AMES Toxicity: | 0.199 |
| Rat Oral Acute Toxicity: | 0.15 | Maximum Recommended Daily Dose: | 0.192 |
| Skin Sensitization: | 0.589 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.204 | Eye Irritation: | 0.713 |
| Respiratory Toxicity: | 0.2 |
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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 | ||
| ENC003603 |  |
0.466 | D0D2VS |  |
0.281 | ||
| ENC003792 |  |
0.400 | D0D1SG |  |
0.278 | ||
| ENC001954 |  |
0.368 | D0IL7L |  |
0.278 | ||
| ENC002170 |  |
0.316 | D0C7JF |  |
0.278 | ||
| ENC002638 |  |
0.305 | D0K0EK |  |
0.273 | ||
| ENC004001 |  |
0.299 | D06XMU |  |
0.273 | ||
| ENC002228 |  |
0.297 | D0F1UL |  |
0.272 | ||
| ENC002438 |  |
0.286 | D04SFH |  |
0.260 | ||
| ENC005300 |  |
0.284 | D0CZ1Q |  |
0.260 | ||
| ENC002539 |  |
0.284 | D0I5DS |  |
0.260 | ||