NPs Basic Information
|
Name |
pericinone A
|
| Molecular Formula | C30H48O3 | |
| IUPAC Name* |
12,15-dihydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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|
| SMILES |
CC(C)=CCCC(C)C1CC(O)C2(C)C3=C(CC(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3
|
|
| InChI |
InChI=1S/C30H48O3/c1-18(2)10-9-11-19(3)21-16-25(32)29(7)20-12-13-23-27(4,5)24(31)14-15-28(23,6)22(20)17-26(33)30(21,29)8/h10,19,21,23,25-26,32-33H,9,11-17H2,1-8H3/t19-,21-,23+,25+,26-,28-,29-,30+/m1/s1
|
|
| InChIKey |
ATOOQSPBGOMWAR-YYPDEHINSA-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: | 456.71 | ALogp: | 6.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.954 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.731 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.963 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.972 | Plasma Protein Binding (PPB): | 97.46% |
| Volume Distribution (VD): | 1.176 | Fu: | 2.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.56 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.966 |
| CYP2C9-inhibitor: | 0.143 | CYP2C9-substrate: | 0.95 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.396 |
| CYP3A4-inhibitor: | 0.301 | CYP3A4-substrate: | 0.517 |
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ADMET: Excretion
| Clearance (CL): | 16.794 | Half-life (T1/2): | 0.032 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.446 |
| Drug-inuced Liver Injury (DILI): | 0.03 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.504 |
| Skin Sensitization: | 0.022 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.963 |
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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 | ||
| ENC006069 |  |
0.804 | D0X7XG |  |
0.299 | ||
| ENC002119 |  |
0.488 | D0H2MO |  |
0.280 | ||
| ENC002075 |  |
0.415 | D0T2PL |  |
0.278 | ||
| ENC002152 |  |
0.359 | D08SVH |  |
0.278 | ||
| ENC001582 |  |
0.338 | D0W2EK |  |
0.273 | ||
| ENC005285 |  |
0.336 | D04VIS |  |
0.268 | ||
| ENC002168 |  |
0.329 | D0OR2L |  |
0.265 | ||
| ENC003486 |  |
0.329 | D06IIB |  |
0.265 | ||
| ENC001119 |  |
0.329 | D02VPX |  |
0.263 | ||
| ENC003755 |  |
0.320 | D03ZTE |  |
0.260 | ||