NPs Basic Information
|
Name |
Caulibysin B
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,3,3a,4,5,6,7,7b-octahydronaphtho[1,2-b]oxirene-3,5-diol
|
|
| SMILES |
C=C(CO)C12CC(O)C3CC(O)CC(C)C3(C)C1O2
|
|
| InChI |
InChI=1S/C15H24O4/c1-8-4-10(17)5-11-12(18)6-15(9(2)7-16)13(19-15)14(8,11)3/h8,10-13,16-18H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13+,14-,15+/m0/s1
|
|
| InChIKey |
MZXODDGYFPSUTN-FCOAUAMYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 268.35 | ALogp: | 0.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 73.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.967 | MDCK Permeability: | 0.00054026 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.067 |
| 30% Bioavailability (F30%): | 0.017 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.784 | Plasma Protein Binding (PPB): | 12.61% |
| Volume Distribution (VD): | 1.68 | Fu: | 78.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.6 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.096 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.35 |
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ADMET: Excretion
| Clearance (CL): | 4.924 | Half-life (T1/2): | 0.446 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.153 |
| Drug-inuced Liver Injury (DILI): | 0.031 | AMES Toxicity: | 0.883 |
| Rat Oral Acute Toxicity: | 0.165 | Maximum Recommended Daily Dose: | 0.535 |
| Skin Sensitization: | 0.616 | Carcinogencity: | 0.195 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.099 |
| Respiratory Toxicity: | 0.928 |
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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 | ||
| ENC004555 |  |
0.356 | D03IKT |  |
0.286 | ||
| ENC002482 |  |
0.342 | D0F1EX |  |
0.273 | ||
| ENC005060 |  |
0.312 | D08PIQ |  |
0.265 | ||
| ENC003338 |  |
0.302 | D0C8HR |  |
0.262 | ||
| ENC003599 |  |
0.295 | D0V9DZ |  |
0.253 | ||
| ENC003658 |  |
0.295 | D0Y2YP |  |
0.250 | ||
| ENC005062 |  |
0.293 | D0OR2L |  |
0.250 | ||
| ENC005945 |  |
0.288 | D00GOS |  |
0.248 | ||
| ENC004256 |  |
0.280 | D07DVK |  |
0.248 | ||
| ENC003786 |  |
0.278 | D0CW1P |  |
0.248 | ||