NPs Basic Information
|
Name |
Dihydrocumambrin A
|
| Molecular Formula | C17H24O5 | |
| IUPAC Name* |
(6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) acetate
|
|
| SMILES |
CC1C2C(CC(C3CC=C(C3C2OC1=O)C)(C)O)OC(=O)C
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|
| InChI |
InChI=1S/C17H24O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,9,11-15,20H,6-7H2,1-4H3
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|
| InChIKey |
ACKIMLHJQRKFGM-UHFFFAOYSA-N
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|
| Synonyms |
Dihydrocumambrin A; CHEBI:174948; (6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,6a,7,9a,9b-octahydroazuleno[4,5-b]uran-4-yl) acetate
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|
| CAS | 20482-39-7 | |
| PubChem CID | 13895575 | |
| 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: | 308.4 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.595 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.678 | MDCK Permeability: | 0.00009650 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.609 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.95 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 50.27% |
| Volume Distribution (VD): | 0.953 | Fu: | 42.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.723 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.097 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.195 | CYP3A4-substrate: | 0.307 |
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ADMET: Excretion
| Clearance (CL): | 11.449 | Half-life (T1/2): | 0.274 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.865 |
| Drug-inuced Liver Injury (DILI): | 0.682 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.785 | Maximum Recommended Daily Dose: | 0.218 |
| Skin Sensitization: | 0.042 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.067 |
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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 | ||
| ENC002503 |  |
0.333 | D0K7LU |  |
0.271 | ||
| ENC001166 |  |
0.333 | D0E9KA |  |
0.270 | ||
| ENC005784 |  |
0.330 | D04SFH |  |
0.270 | ||
| ENC003704 |  |
0.326 | D09WYX |  |
0.256 | ||
| ENC004899 |  |
0.326 | D0F1EX |  |
0.252 | ||
| ENC004935 |  |
0.323 | D06WTZ |  |
0.252 | ||
| ENC003759 |  |
0.313 | D0H0ND |  |
0.248 | ||
| ENC003209 |  |
0.311 | D0P0HT |  |
0.248 | ||
| ENC005783 |  |
0.309 | D0I2SD |  |
0.245 | ||
| ENC003074 |  |
0.308 | D03IKT |  |
0.241 | ||