NPs Basic Information
|
Name |
(+)-Dialtenuisol
|
| Molecular Formula | C28H18O11 | |
| IUPAC Name* |
3,7,9-trihydroxy-1-methyl-8-(2,3,7-trihydroxy-9-methoxy-6-oxobenzo[c]chromen-4-yl)benzo[c]chromen-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1C3=CC(=C(C(=C3C(=O)O2)O)C4=C5C(=CC(=C4O)O)C6=C(C(=CC(=C6)OC)O)C(=O)O5)O)O
|
|
| InChI |
InChI=1S/C28H18O11/c1-9-3-10(29)4-18-19(9)14-8-16(31)22(25(34)21(14)28(36)38-18)23-24(33)17(32)7-13-12-5-11(37-2)6-15(30)20(12)27(35)39-26(13)23/h3-8,29-34H,1-2H3
|
|
| InChIKey |
VOJIAUIFCKMNMC-UHFFFAOYSA-N
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|
| Synonyms |
(+)-dialtenuisol; (-)-dialtenuisol
|
|
| CAS | NA | |
| PubChem CID | 156582461 | |
| 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: | 530.4 | ALogp: | 5.1 |
| HBD: | 6 | HBA: | 11 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 183.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 39 | QED Weighted: | 0.101 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.842 | MDCK Permeability: | 0.00000654 |
| Pgp-inhibitor: | 0.021 | Pgp-substrate: | 0.276 |
| Human Intestinal Absorption (HIA): | 0.929 | 20% Bioavailability (F20%): | 0.067 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 88.71% |
| Volume Distribution (VD): | 0.535 | Fu: | 26.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.749 | CYP1A2-substrate: | 0.408 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.045 |
| CYP2C9-inhibitor: | 0.644 | CYP2C9-substrate: | 0.862 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.072 | CYP3A4-substrate: | 0.017 |
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ADMET: Excretion
| Clearance (CL): | 3.441 | Half-life (T1/2): | 0.452 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.766 |
| Drug-inuced Liver Injury (DILI): | 0.995 | AMES Toxicity: | 0.113 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.966 |
| Skin Sensitization: | 0.894 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.899 |
| Respiratory Toxicity: | 0.02 |
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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 | ||
| ENC002867 |  |
0.656 | D0K8KX |  |
0.347 | ||
| ENC005112 |  |
0.580 | D04AIT |  |
0.331 | ||
| ENC005191 |  |
0.514 | D0AZ8C |  |
0.265 | ||
| ENC004846 |  |
0.514 | D07MGA |  |
0.263 | ||
| ENC005808 |  |
0.514 | D06GCK |  |
0.257 | ||
| ENC001653 |  |
0.514 | D02TJS |  |
0.254 | ||
| ENC002516 |  |
0.477 | D0FX2Q |  |
0.231 | ||
| ENC003507 |  |
0.467 | D06NSS |  |
0.217 | ||
| ENC000922 |  |
0.467 | D0TC7C |  |
0.212 | ||
| ENC005645 |  |
0.464 | D0I9HF |  |
0.210 | ||