NPs Basic Information
|
Name |
Tremulenolide D
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
|
|
| SMILES |
C[C@@H]1CCC2=C(COC2=O)[C@@H]3[C@@H]1CC(C3)(C)C
|
|
| InChI |
InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
|
|
| InChIKey |
PNSDVYLOAYHPKJ-JLLWLGSASA-N
|
|
| Synonyms |
Tremulenolide D
|
|
| CAS | NA | |
| PubChem CID | 139586167 | |
| 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: | 234.33 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.616 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.35 | Plasma Protein Binding (PPB): | 97.13% |
| Volume Distribution (VD): | 3.203 | Fu: | 2.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.166 | CYP1A2-substrate: | 0.87 |
| CYP2C19-inhibitor: | 0.101 | CYP2C19-substrate: | 0.774 |
| CYP2C9-inhibitor: | 0.304 | CYP2C9-substrate: | 0.945 |
| CYP2D6-inhibitor: | 0.074 | CYP2D6-substrate: | 0.856 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.238 |
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ADMET: Excretion
| Clearance (CL): | 10.406 | Half-life (T1/2): | 0.363 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.388 |
| Drug-inuced Liver Injury (DILI): | 0.178 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.817 | Maximum Recommended Daily Dose: | 0.607 |
| Skin Sensitization: | 0.301 | Carcinogencity: | 0.301 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.917 |
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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 | ||
| ENC004579 |  |
0.516 | D0G6AB |  |
0.267 | ||
| ENC004581 |  |
0.516 | D0W3OS |  |
0.261 | ||
| ENC004574 |  |
0.516 | D0C7JF |  |
0.253 | ||
| ENC004578 |  |
0.516 | D0F2AK |  |
0.253 | ||
| ENC004582 |  |
0.516 | D04VIS |  |
0.250 | ||
| ENC004577 |  |
0.516 | D04SFH |  |
0.250 | ||
| ENC004585 |  |
0.516 | D04ATM |  |
0.247 | ||
| ENC004575 |  |
0.516 | D0G8BV |  |
0.247 | ||
| ENC004583 |  |
0.516 | D0K7LU |  |
0.247 | ||
| ENC004584 |  |
0.516 | D0A2AJ |  |
0.244 | ||