NPs Basic Information
|
Name |
Emericellene C
|
| Molecular Formula | C25H38O3 | |
| IUPAC Name* |
(1S,3E,7E,11S,15S)-12-(hydroxymethyl)-4,8-dimethyl-15-(4-methylpent-3-enyl)bicyclo[9.3.1]pentadeca-3,7,12-triene-15-carboxylic acid
|
|
| SMILES |
C/C/1=C\CC/C(=C/C[C@H]2CC=C([C@@H]([C@@]2(CCC=C(C)C)C(=O)O)CC1)CO)/C
|
|
| InChI |
InChI=1S/C25H38O3/c1-18(2)7-6-16-25(24(27)28)22-13-10-19(3)8-5-9-20(4)11-15-23(25)21(17-26)12-14-22/h7,9-10,12,22-23,26H,5-6,8,11,13-17H2,1-4H3,(H,27,28)/b19-10+,20-9+/t22-,23-,25-/m0/s1
|
|
| InChIKey |
VTVOECPLLGAWIX-DUTTXHMOSA-N
|
|
| Synonyms |
Emericellene C
|
|
| CAS | NA | |
| PubChem CID | 139588547 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 386.6 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.551 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.074 | MDCK Permeability: | 0.00001140 |
| Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.165 | 20% Bioavailability (F20%): | 0.753 |
| 30% Bioavailability (F30%): | 0.8 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.859 | Plasma Protein Binding (PPB): | 96.30% |
| Volume Distribution (VD): | 1.012 | Fu: | 4.22% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.227 |
| CYP2C9-inhibitor: | 0.246 | CYP2C9-substrate: | 0.873 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.1 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.92 | Half-life (T1/2): | 0.359 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.766 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.006 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.974 | Carcinogencity: | 0.51 |
| Eye Corrosion: | 0.478 | Eye Irritation: | 0.875 |
| Respiratory Toxicity: | 0.982 |
——————————————————————————————————————————
*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 | ||
| ENC003731 |  |
0.621 | D03VFL |  |
0.240 | ||
| ENC003782 |  |
0.621 | D0X7XG |  |
0.231 | ||
| ENC003655 |  |
0.621 | D0W6DG |  |
0.227 | ||
| ENC003698 |  |
0.505 | D0ED7U |  |
0.223 | ||
| ENC003150 |  |
0.409 | D02CNR |  |
0.222 | ||
| ENC001882 |  |
0.384 | D04GJN |  |
0.218 | ||
| ENC002974 |  |
0.384 | D0V2JK |  |
0.218 | ||
| ENC003560 |  |
0.384 | D0O1UZ |  |
0.217 | ||
| ENC003210 |  |
0.381 | D07VBA |  |
0.208 | ||
| ENC005683 |  |
0.361 | D01CKY |  |
0.207 | ||