NPs Basic Information
|
Name |
Acremonidiol A
|
| Molecular Formula | C29H48O3 | |
| IUPAC Name* |
17-(1-hydroxy-6-methylhept-5-en-2-ylidene)-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
|
|
| SMILES |
CC(C)=CCCC(CO)=C1C(O)CC2(C)C1CCC1C3(C)CCC(O)C(C)C3CCC12C
|
|
| InChI |
InChI=1S/C29H48O3/c1-18(2)8-7-9-20(17-30)26-22-10-11-25-27(4)14-13-23(31)19(3)21(27)12-15-28(25,5)29(22,6)16-24(26)32/h8,19,21-25,30-32H,7,9-17H2,1-6H3/b26-20-/t19-,21-,22-,23+,24-,25-,27-,28-,29-/m0/s1
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|
| InChIKey |
WJFXDZAYLVSURG-SAJLEPOOSA-N
|
|
| 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: | 444.7 | ALogp: | 6.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.46 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00001790 |
| Pgp-inhibitor: | 0.345 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.695 |
| 30% Bioavailability (F30%): | 0.059 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.571 | Plasma Protein Binding (PPB): | 98.30% |
| Volume Distribution (VD): | 1.567 | Fu: | 1.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.356 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.076 | CYP2C9-substrate: | 0.241 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.241 | CYP3A4-substrate: | 0.289 |
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ADMET: Excretion
| Clearance (CL): | 14.361 | Half-life (T1/2): | 0.023 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.123 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.226 | Maximum Recommended Daily Dose: | 0.679 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.924 |
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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 | ||
| ENC005283 |  |
0.633 | D0X7XG |  |
0.550 | ||
| ENC001478 |  |
0.550 | D0G3SH |  |
0.323 | ||
| ENC005285 |  |
0.471 | D03ZTE |  |
0.323 | ||
| ENC002152 |  |
0.416 | D0M4WA |  |
0.320 | ||
| ENC000865 |  |
0.376 | D0Q6NZ |  |
0.297 | ||
| ENC003848 |  |
0.363 | D0KR5B |  |
0.295 | ||
| ENC003780 |  |
0.362 | D0B4RU |  |
0.291 | ||
| ENC002467 |  |
0.361 | D00VZZ |  |
0.291 | ||
| ENC005155 |  |
0.358 | D0Y7LD |  |
0.288 | ||
| ENC001918 |  |
0.353 | D0U3GL |  |
0.287 | ||