NPs Basic Information
|
Name |
Sarocladilactone B
|
| Molecular Formula | C29H40O4 | |
| IUPAC Name* |
20-hydroxy-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-diene-6,16-dione
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|
| SMILES |
CC(C)=CCCC1=C2C(CC3(C)C2CCC2C4(C)C=CC(=O)C(C)C4CC(O)C23C)OC1=O
|
|
| InChI |
InChI=1S/C29H40O4/c1-16(2)8-7-9-18-25-19-10-11-23-27(4)13-12-21(30)17(3)20(27)14-24(31)29(23,6)28(19,5)15-22(25)33-26(18)32/h8,12-13,17,19-20,22-24,31H,7,9-11,14-15H2,1-6H3/t17-,19-,20-,22-,23-,24+,27-,28-,29+/m0/s1
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|
| InChIKey |
WBJIEHOWOCFFSE-FXBPRIGKSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 452.64 | ALogp: | 5.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 33 | QED Weighted: | 0.438 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.928 | MDCK Permeability: | 0.00002300 |
| Pgp-inhibitor: | 0.867 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.766 | Plasma Protein Binding (PPB): | 99.45% |
| Volume Distribution (VD): | 2.454 | Fu: | 3.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.338 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.852 |
| CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.135 | CYP2D6-substrate: | 0.254 |
| CYP3A4-inhibitor: | 0.505 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 17.412 | Half-life (T1/2): | 0.037 |
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ADMET: Toxicity
| hERG Blockers: | 0.084 | Human Hepatotoxicity (H-HT): | 0.795 |
| Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.567 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.124 | Carcinogencity: | 0.129 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC003846 |  |
0.652 | D0X7XG |  |
0.322 | ||
| ENC003847 |  |
0.636 | D0D2TN |  |
0.315 | ||
| ENC005155 |  |
0.488 | D0P0HT |  |
0.296 | ||
| ENC003780 |  |
0.458 | D09WYX |  |
0.290 | ||
| ENC005151 |  |
0.426 | D0W2EK |  |
0.287 | ||
| ENC001480 |  |
0.421 | D02JNM |  |
0.284 | ||
| ENC005487 |  |
0.413 | D08PIQ |  |
0.283 | ||
| ENC003484 |  |
0.403 | D0CZ1Q |  |
0.283 | ||
| ENC005154 |  |
0.358 | D03HYX |  |
0.279 | ||
| ENC005236 |  |
0.358 | D0FL5V |  |
0.279 | ||