NPs Basic Information
|
Name |
Phyllospinarone
|
| Molecular Formula | C22H30O4 | |
| IUPAC Name* |
(4aS,12bS)-7a,11-dihydroxy-9-(hydroxymethyl)-4,4,12b-trimethyl-1,2,3,4a,5,6,7,12-octahydrobenzo[a]anthracen-8-one
|
|
| SMILES |
C[C@]12CCCC([C@@H]1CCC3=C2CC4=C(C=C(C(=O)C4(C3)O)CO)O)(C)C
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|
| InChI |
InChI=1S/C22H30O4/c1-20(2)7-4-8-21(3)15-10-16-17(24)9-14(12-23)19(25)22(16,26)11-13(15)5-6-18(20)21/h9,18,23-24,26H,4-8,10-12H2,1-3H3/t18-,21+,22?/m0/s1
|
|
| InChIKey |
NCQRNRZCIOFQIE-UTCGOKLKSA-N
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|
| Synonyms |
Phyllospinarone
|
|
| CAS | NA | |
| PubChem CID | 24800189 | |
| 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: | 358.5 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.606 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.754 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.367 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.224 |
| 30% Bioavailability (F30%): | 0.066 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.822 | Plasma Protein Binding (PPB): | 65.30% |
| Volume Distribution (VD): | 1.386 | Fu: | 35.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.404 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.669 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.182 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.626 | CYP3A4-substrate: | 0.636 |
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ADMET: Excretion
| Clearance (CL): | 13.024 | Half-life (T1/2): | 0.23 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.062 |
| Drug-inuced Liver Injury (DILI): | 0.223 | AMES Toxicity: | 0.09 |
| Rat Oral Acute Toxicity: | 0.865 | Maximum Recommended Daily Dose: | 0.662 |
| Skin Sensitization: | 0.213 | Carcinogencity: | 0.941 |
| Eye Corrosion: | 0.193 | Eye Irritation: | 0.072 |
| Respiratory Toxicity: | 0.977 |
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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 | ||
| ENC002492 |  |
0.458 | D0IX6I |  |
0.303 | ||
| ENC003214 |  |
0.439 | D0Z1XD |  |
0.294 | ||
| ENC002494 |  |
0.371 | D0KR5B |  |
0.291 | ||
| ENC000926 |  |
0.365 | D01CKY |  |
0.284 | ||
| ENC002493 |  |
0.349 | D0L2LS |  |
0.283 | ||
| ENC002921 |  |
0.349 | D0R7JT |  |
0.274 | ||
| ENC000956 |  |
0.341 | D0X4RS |  |
0.271 | ||
| ENC002490 |  |
0.336 | D04GJN |  |
0.264 | ||
| ENC005585 |  |
0.327 | D0I2SD |  |
0.264 | ||
| ENC002922 |  |
0.322 | D0G8BV |  |
0.262 | ||