NPs Basic Information
|
Name |
Ganodermaside D
|
| Molecular Formula | C28H40O2 | |
| IUPAC Name* |
(9S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9-hydroxy-10,13-dimethyl-2,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-one
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|
| SMILES |
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@]3(CC[C@]12C)O)C
|
|
| InChI |
InChI=1S/C28H40O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h7-10,17-20,23,30H,11-16H2,1-6H3/b8-7+/t19-,20+,23+,26+,27-,28+/m0/s1
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|
| InChIKey |
LBXKEOXMPCWMHO-NSUHRAOKSA-N
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|
| Synonyms |
Ganodermaside D
|
|
| CAS | NA | |
| PubChem CID | 73427208 | |
| 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: | 408.6 | ALogp: | 5.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.916 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.861 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.064 | Plasma Protein Binding (PPB): | 89.26% |
| Volume Distribution (VD): | 1.203 | Fu: | 1.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.117 | CYP1A2-substrate: | 0.819 |
| CYP2C19-inhibitor: | 0.617 | CYP2C19-substrate: | 0.931 |
| CYP2C9-inhibitor: | 0.47 | CYP2C9-substrate: | 0.048 |
| CYP2D6-inhibitor: | 0.116 | CYP2D6-substrate: | 0.037 |
| CYP3A4-inhibitor: | 0.908 | CYP3A4-substrate: | 0.956 |
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ADMET: Excretion
| Clearance (CL): | 1.575 | Half-life (T1/2): | 0.109 |
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ADMET: Toxicity
| hERG Blockers: | 0.602 | Human Hepatotoxicity (H-HT): | 0.483 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.412 | Maximum Recommended Daily Dose: | 0.953 |
| Skin Sensitization: | 0.53 | Carcinogencity: | 0.106 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.967 |
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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 | ||
| ENC004022 |  |
0.688 | D06JPB |  |
0.350 | ||
| ENC004737 |  |
0.688 | D0G8OC |  |
0.339 | ||
| ENC001861 |  |
0.688 | D0G5CF |  |
0.333 | ||
| ENC003368 |  |
0.587 | D04GJN |  |
0.304 | ||
| ENC002985 |  |
0.570 | D0Z1XD |  |
0.300 | ||
| ENC002188 |  |
0.570 | D0F1UL |  |
0.292 | ||
| ENC003739 |  |
0.562 | D0L2LS |  |
0.289 | ||
| ENC004736 |  |
0.558 | D0I2SD |  |
0.282 | ||
| ENC004905 |  |
0.551 | D0G8BV |  |
0.281 | ||
| ENC003880 |  |
0.547 | D04ATM |  |
0.269 | ||