NPs Basic Information
|
Name |
Caulibysin A
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
3-(3-hydroxyprop-1-en-2-yl)-4a,5-dimethyl-1,2,4,5,6,7,8,8a-octahydronaphthalene-2,3-diol
|
|
| SMILES |
C=C(CO)C1(O)CC2(C)C(C)CCCC2CC1O
|
|
| InChI |
InChI=1S/C15H26O3/c1-10-5-4-6-12-7-13(17)15(18,11(2)8-16)9-14(10,12)3/h10,12-13,16-18H,2,4-9H2,1,3H3/t10-,12+,13+,14+,15-/m0/s1
|
|
| InChIKey |
PVSIJAVZOLIBCM-NBRWMIFNSA-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: | 254.37 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.503 | MDCK Permeability: | 0.00001640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.237 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.993 | Plasma Protein Binding (PPB): | 43.14% |
| Volume Distribution (VD): | 1.087 | Fu: | 59.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.017 | CYP1A2-substrate: | 0.383 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.772 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.162 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.249 |
| CYP3A4-inhibitor: | 0.094 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 5.898 | Half-life (T1/2): | 0.391 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.103 |
| Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.391 |
| Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.124 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.352 |
| Respiratory Toxicity: | 0.895 |
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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 | ||
| ENC005065 |  |
0.403 | D07DVK |  |
0.268 | ||
| ENC005060 |  |
0.400 | D0CW1P |  |
0.268 | ||
| ENC004545 |  |
0.380 | D0IT2G |  |
0.268 | ||
| ENC002124 |  |
0.368 | D04VIS |  |
0.261 | ||
| ENC005062 |  |
0.362 | D0R7JT |  |
0.260 | ||
| ENC004560 |  |
0.356 | D0KR5B |  |
0.253 | ||
| ENC002482 |  |
0.338 | D0D1SG |  |
0.253 | ||
| ENC005066 |  |
0.310 | D0CZ1Q |  |
0.247 | ||
| ENC005497 |  |
0.310 | D08PIQ |  |
0.247 | ||
| ENC002051 |  |
0.310 | D0OR2L |  |
0.245 | ||