NPs Basic Information
|
Name |
diaporpenoid B
|
| Molecular Formula | C23H32O3 | |
| IUPAC Name* |
1,7,7,10,16-pentamethyl-2-oxatricyclo[10.8.0.014,19]icosa-3,5,9,14(19),15,17-hexaene-4,11-diol
|
|
| SMILES |
CC1=CCC(C)(C)C=CCC2(C)Oc3cc(O)cc(C)c3CC2CC1O
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|
| InChI |
InChI=1S/C23H32O3/c1-15-7-10-22(3,4)8-6-9-23(5)17(13-20(15)25)12-19-16(2)11-18(24)14-21(19)26-23/h6-8,11,14,17,20,24-25H,9-10,12-13H2,1-5H3/b8-6+,15-7+/t17-,20-,23-/m1/s1
|
|
| InChIKey |
QTNDIUYXNQSFIE-UVTPDJDRSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 356.51 | ALogp: | 5.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.611 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.611 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.955 |
| 30% Bioavailability (F30%): | 0.537 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.324 | Plasma Protein Binding (PPB): | 97.65% |
| Volume Distribution (VD): | 3.23 | Fu: | 2.34% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.27 | CYP1A2-substrate: | 0.547 |
| CYP2C19-inhibitor: | 0.335 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.286 | CYP2C9-substrate: | 0.947 |
| CYP2D6-inhibitor: | 0.71 | CYP2D6-substrate: | 0.919 |
| CYP3A4-inhibitor: | 0.652 | CYP3A4-substrate: | 0.362 |
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ADMET: Excretion
| Clearance (CL): | 12.593 | Half-life (T1/2): | 0.157 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.655 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.833 |
| Skin Sensitization: | 0.634 | Carcinogencity: | 0.348 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.084 |
| Respiratory Toxicity: | 0.422 |
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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 | ||
| ENC001963 |  |
1.000 | D0P1FO |  |
0.250 | ||
| ENC002088 |  |
0.388 | D0L7AS |  |
0.239 | ||
| ENC004937 |  |
0.348 | D0N0RU |  |
0.237 | ||
| ENC005684 |  |
0.325 | D07MGA |  |
0.222 | ||
| ENC004150 |  |
0.324 | D0W2EK |  |
0.213 | ||
| ENC003231 |  |
0.302 | D0D2TN |  |
0.210 | ||
| ENC002560 |  |
0.301 | D0W6DG |  |
0.206 | ||
| ENC004898 |  |
0.287 | D02JNM |  |
0.205 | ||
| ENC003164 |  |
0.287 | D0Z1FX |  |
0.204 | ||
| ENC002750 |  |
0.286 | D0R9VR |  |
0.202 | ||