NPs Basic Information
|
Name |
Pestalotheol P
|
| Molecular Formula | C16H24O7 | |
| IUPAC Name* |
(2R,3aR,4R,7R,9aS)-3a,4,7-trihydroxy-2-(2-hydroxypropan-2-yl)-6,6-dimethyl-2,3,4,7,9,9a-hexahydrofuro[2,3-g]chromen-8-one
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|
| SMILES |
CC1([C@H](C(=O)C2=C(O1)[C@@H]([C@@]3(C[C@@H](O[C@H]3C2)C(C)(C)O)O)O)O)C
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|
| InChI |
InChI=1S/C16H24O7/c1-14(2,20)9-6-16(21)8(22-9)5-7-10(17)12(18)15(3,4)23-11(7)13(16)19/h8-9,12-13,18-21H,5-6H2,1-4H3/t8-,9+,12-,13-,16-/m0/s1
|
|
| InChIKey |
MOUCGAZJRYCYET-DGQXBNFPSA-N
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|
| Synonyms |
Pestalotheol P
|
|
| CAS | NA | |
| PubChem CID | 156581920 | |
| 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: | 328.36 | ALogp: | -1.5 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.141 | MDCK Permeability: | 0.00012509 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.834 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.129 |
| 30% Bioavailability (F30%): | 0.028 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.1 | Plasma Protein Binding (PPB): | 46.04% |
| Volume Distribution (VD): | 0.799 | Fu: | 57.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.527 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.062 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 5.409 | Half-life (T1/2): | 0.454 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.619 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.864 |
| Rat Oral Acute Toxicity: | 0.955 | Maximum Recommended Daily Dose: | 0.956 |
| Skin Sensitization: | 0.484 | Carcinogencity: | 0.284 |
| Eye Corrosion: | 0.856 | Eye Irritation: | 0.184 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC002505 |  |
0.710 | D0KR9U |  |
0.222 | ||
| ENC004323 |  |
0.518 | D0G6AB |  |
0.220 | ||
| ENC004336 |  |
0.438 | D04VIS |  |
0.219 | ||
| ENC004332 |  |
0.420 | D0L7AS |  |
0.218 | ||
| ENC004328 |  |
0.420 | D03BLF |  |
0.216 | ||
| ENC004437 |  |
0.402 | D0F1EX |  |
0.216 | ||
| ENC004337 |  |
0.398 | D0T2PL |  |
0.214 | ||
| ENC006129 |  |
0.386 | D02JNM |  |
0.214 | ||
| ENC003609 |  |
0.368 | D05BTM |  |
0.214 | ||
| ENC002617 |  |
0.365 | D02PCR |  |
0.211 | ||