NPs Basic Information
|
Name |
Tricycloalternarene D
|
| Molecular Formula | C23H34O5 | |
| IUPAC Name* |
(3aS,7S,9aR)-7-hydroxy-3a-methyl-1-[6-(2-oxopropoxy)heptan-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
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|
| SMILES |
CC(CCCC(C)OCC(=O)C)C1=CC[C@]2([C@@H]1CC3=C(O2)CC[C@@H](C3=O)O)C
|
|
| InChI |
InChI=1S/C23H34O5/c1-14(6-5-7-16(3)27-13-15(2)24)17-10-11-23(4)19(17)12-18-21(28-23)9-8-20(25)22(18)26/h10,14,16,19-20,25H,5-9,11-13H2,1-4H3/t14?,16?,19-,20+,23+/m1/s1
|
|
| InChIKey |
JJJIYVRGEHVHMY-FSFYIAILSA-N
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|
| Synonyms |
Tricycloalternarene D
|
|
| CAS | NA | |
| PubChem CID | 139583213 | |
| 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: | 390.5 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.616 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002370 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.05 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.266 | Plasma Protein Binding (PPB): | 98.35% |
| Volume Distribution (VD): | 1.295 | Fu: | 2.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.159 | CYP1A2-substrate: | 0.812 |
| CYP2C19-inhibitor: | 0.094 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.261 | CYP2C9-substrate: | 0.691 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.859 |
| CYP3A4-inhibitor: | 0.258 | CYP3A4-substrate: | 0.636 |
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ADMET: Excretion
| Clearance (CL): | 18.464 | Half-life (T1/2): | 0.68 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.808 |
| Drug-inuced Liver Injury (DILI): | 0.418 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.048 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.831 | Carcinogencity: | 0.419 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.838 |
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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 | ||
| ENC003212 |  |
0.738 | D0K5WS |  |
0.260 | ||
| ENC005806 |  |
0.644 | D0L7AS |  |
0.238 | ||
| ENC005805 |  |
0.640 | D08SVH |  |
0.233 | ||
| ENC001868 |  |
0.640 | D02CNR |  |
0.232 | ||
| ENC004443 |  |
0.640 | D04ATM |  |
0.227 | ||
| ENC003124 |  |
0.633 | D0T2PL |  |
0.223 | ||
| ENC003211 |  |
0.587 | D09WYX |  |
0.222 | ||
| ENC005807 |  |
0.505 | D02VPX |  |
0.217 | ||
| ENC001869 |  |
0.505 | D01CKY |  |
0.217 | ||
| ENC003123 |  |
0.500 | D00AEQ |  |
0.216 | ||