NPs Basic Information
|
Name |
alterporriol K
|
| Molecular Formula | C32H26O11 | |
| IUPAC Name* |
4,7-dihydroxy-1-methoxy-6-methyl-2-(4,5,8-trihydroxy-1-methoxy-8-methyl-9,10-dioxo-6,7-dihydro-5H-anthracen-2-yl)anthracene-9,10-dione
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|
| SMILES |
COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C2=O)C(O)CCC1(C)O
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|
| InChI |
InChI=1S/C32H26O11/c1-11-7-12-13(8-17(11)34)27(38)23-20(26(12)37)18(35)9-14(30(23)42-3)15-10-19(36)21-24(31(15)43-4)29(40)25-22(28(21)39)16(33)5-6-32(25,2)41/h7-10,16,33-36,41H,5-6H2,1-4H3/t16-,32+/m0/s1
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|
| InChIKey |
RONIZIJHGUREJH-MWOWJKGTSA-N
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|
| Synonyms |
NA
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|
| 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: | 586.55 | ALogp: | 3.2 |
| HBD: | 5 | HBA: | 11 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 187.9 | Aromatic Rings: | 6 |
| Heavy Atoms: | 43 | QED Weighted: | 0.234 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.984 | MDCK Permeability: | 0.00000904 |
| Pgp-inhibitor: | 0.739 | Pgp-substrate: | 0.03 |
| Human Intestinal Absorption (HIA): | 0.872 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.988 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 96.48% |
| Volume Distribution (VD): | 0.364 | Fu: | 3.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.281 | CYP1A2-substrate: | 0.929 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.591 | CYP2C9-substrate: | 0.22 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.118 |
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ADMET: Excretion
| Clearance (CL): | 4.399 | Half-life (T1/2): | 0.095 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.485 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.591 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC003729 |  |
0.786 | D01XWG |  |
0.259 | ||
| ENC003770 |  |
0.786 | D07VLY |  |
0.254 | ||
| ENC000911 |  |
0.595 | D0C9XJ |  |
0.254 | ||
| ENC000947 |  |
0.595 | D0T5XN |  |
0.246 | ||
| ENC005390 |  |
0.563 | D01XDL |  |
0.244 | ||
| ENC002596 |  |
0.563 | D09DHY |  |
0.241 | ||
| ENC005223 |  |
0.484 | D02LZB |  |
0.240 | ||
| ENC006027 |  |
0.455 | D03RTK |  |
0.236 | ||
| ENC003207 |  |
0.400 | D06GCK |  |
0.233 | ||
| ENC000930 |  |
0.395 | D07MGA |  |
0.229 | ||