NPs Basic Information
|
Name |
(-)-balticol B
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
4,8-dihydroxy-3-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C(O)C(CO)CC2=O
|
|
| InChI |
InChI=1S/C12H14O5/c1-17-7-3-8-11(10(15)4-7)9(14)2-6(5-13)12(8)16/h3-4,6,12-13,15-16H,2,5H2,1H3/t6-,12-/m0/s1
|
|
| InChIKey |
NRAJSFHOTNRJER-QTTZVWFDSA-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: | 238.24 | ALogp: | 0.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00000526 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.875 | 20% Bioavailability (F20%): | 0.778 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.08 | Plasma Protein Binding (PPB): | 48.93% |
| Volume Distribution (VD): | 0.851 | Fu: | 39.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.132 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.215 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.179 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 13.404 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.067 |
| Drug-inuced Liver Injury (DILI): | 0.711 | AMES Toxicity: | 0.684 |
| Rat Oral Acute Toxicity: | 0.089 | Maximum Recommended Daily Dose: | 0.123 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.316 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.123 |
| Respiratory Toxicity: | 0.607 |
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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 | ||
| ENC006047 |  |
0.745 | D07MGA |  |
0.338 | ||
| ENC006045 |  |
0.732 | D0AZ8C |  |
0.252 | ||
| ENC006044 |  |
0.567 | D0I9HF |  |
0.242 | ||
| ENC002669 |  |
0.561 | D09PJX |  |
0.236 | ||
| ENC006043 |  |
0.523 | D0E9CD |  |
0.226 | ||
| ENC005853 |  |
0.509 | D04UTT |  |
0.216 | ||
| ENC002936 |  |
0.509 | D0S5CH |  |
0.213 | ||
| ENC006107 |  |
0.509 | D0U0OT |  |
0.211 | ||
| ENC003216 |  |
0.509 | D0CL9S |  |
0.211 | ||
| ENC002898 |  |
0.479 | D0B8UJ |  |
0.209 | ||