NPs Basic Information
|
Name |
alterporriol H
|
| Molecular Formula | C32H26O13 | |
| IUPAC Name* |
1,7-dihydroxy-3-methoxy-6-methyl-2-(4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)anthracene-9,10-dione
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| SMILES |
COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)C(O)C(O)C(C)(O)C1O)C(=O)c1cc(O)c(C)cc1C2=O
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|
| InChI |
InChI=1S/C32H26O13/c1-9-5-10-11(6-13(9)33)25(36)17-12(24(10)35)7-15(44-3)20(26(17)37)19-16(45-4)8-14(34)18-21(19)28(39)23-22(27(18)38)29(40)31(42)32(2,43)30(23)41/h5-8,29-31,33-34,37,40-43H,1-4H3/t29-,30+,31+,32-/m0/s1
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| InChIKey |
WNKYPOGUIDZODB-BVEPWEIPSA-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: | 618.55 | ALogp: | 1.1 |
| HBD: | 7 | HBA: | 13 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 228.3 | Aromatic Rings: | 6 |
| Heavy Atoms: | 45 | QED Weighted: | 0.173 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.517 | MDCK Permeability: | 0.00000582 |
| Pgp-inhibitor: | 0.524 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.996 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 85.66% |
| Volume Distribution (VD): | 0.381 | Fu: | 26.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.866 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.253 | CYP2C9-substrate: | 0.124 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.148 |
| CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.041 |
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ADMET: Excretion
| Clearance (CL): | 3.119 | Half-life (T1/2): | 0.104 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.026 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.294 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.814 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.008 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.871 |
| 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 | ||
 |
D01XWG |  |
0.274 | ||||
|
D07VLY |  |
0.270 | ||||
|
D0C9XJ |  |
0.270 | ||||
|
D0T5XN |  |
0.260 | ||||
|
D0AZ8C |  |
0.253 | ||||
|
D06GCK |  |
0.252 | ||||
|
D09LBS |  |
0.250 | ||||
|
D0Z2LG |  |
0.250 | ||||
|
D01XDL |  |
0.239 | ||||
|
D01UBX |  |
0.235 | ||||