NPs Basic Information
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Name |
Asperphenalenone C
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| Molecular Formula | C35H44O10 | |
| IUPAC Name* |
(2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid
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| SMILES |
CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC[C@H](C(C)(C)O)O)\C(=O)O)O)O)C)O)O
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| InChI |
InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12-/t24-,35+/m1/s1
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| InChIKey |
UYNRJJLNBXUXOO-SVDHZREKSA-N
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| Synonyms |
Asperphenalenone C; CHEMBL4168196
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|
| CAS | NA | |
| PubChem CID | 139589798 | |
| ChEMBL ID | CHEMBL4168196 |
*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: | 624.7 | ALogp: | 6.6 |
| HBD: | 7 | HBA: | 10 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 193.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 45 | QED Weighted: | 0.083 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.519 | MDCK Permeability: | 0.00000390 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.096 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 97.66% |
| Volume Distribution (VD): | 0.613 | Fu: | 1.29% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.097 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.267 | CYP2C9-substrate: | 0.686 |
| CYP2D6-inhibitor: | 0.102 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 1.003 | Half-life (T1/2): | 0.316 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.807 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.016 | Maximum Recommended Daily Dose: | 0.948 |
| Skin Sensitization: | 0.423 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.45 |
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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 | ||
 |
D09XWD |  |
0.287 | ||||
|
D03VFL |  |
0.279 | ||||
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D05XQE |  |
0.279 | ||||
|
D0WY9N |  |
0.270 | ||||
|
D0G4OD |  |
0.231 | ||||
|
D0FX2Q |  |
0.229 | ||||
|
D04VEJ |  |
0.225 | ||||
|
D00FSV |  |
0.214 | ||||
|
D08FPM |  |
0.210 | ||||
|
D0Q0PR |  |
0.208 | ||||