NPs Basic Information
|
Name |
PUNCTAPORIN B
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(5E,7Z)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
|
|
| SMILES |
CC1(CC\2C1(CCC(/C=C/C=C2\CO)(C)O)O)C
|
|
| InChI |
InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4+,11-5+
|
|
| InChIKey |
FCUGGFFHQXNXJN-KGUOMNFLSA-N
|
|
| Synonyms |
PUNCTAPORIN B; Spectrum5_001789; CCG-38453
|
|
| CAS | NA | |
| PubChem CID | 16725069 | |
| 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: | 252.35 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.671 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.317 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.95 | Plasma Protein Binding (PPB): | 56.33% |
| Volume Distribution (VD): | 0.937 | Fu: | 46.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.373 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.766 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.208 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.196 | CYP3A4-substrate: | 0.509 |
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ADMET: Excretion
| Clearance (CL): | 5.806 | Half-life (T1/2): | 0.455 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.898 |
| Drug-inuced Liver Injury (DILI): | 0.669 | AMES Toxicity: | 0.732 |
| Rat Oral Acute Toxicity: | 0.956 | Maximum Recommended Daily Dose: | 0.878 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.104 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC003575 |  |
0.559 | D08PIQ |  |
0.260 | ||
| ENC003910 |  |
0.333 | D0D1SG |  |
0.253 | ||
| ENC003898 |  |
0.329 | D0V9DZ |  |
0.247 | ||
| ENC003690 |  |
0.329 | D0CW1P |  |
0.242 | ||
| ENC002145 |  |
0.315 | D07DVK |  |
0.242 | ||
| ENC003907 |  |
0.315 | D0IT2G |  |
0.242 | ||
| ENC003908 |  |
0.315 | D03IKT |  |
0.242 | ||
| ENC002917 |  |
0.311 | D0F1EX |  |
0.242 | ||
| ENC003913 |  |
0.307 | D03BLF |  |
0.230 | ||
| ENC004215 |  |
0.297 | D0L2LS |  |
0.228 | ||