NPs Basic Information
|
Name |
Trichocarotin G
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
(2R,3S,3aS,8aR)-2,3-dihydroxy-8a-methyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulene-6-carboxylic acid
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|
| SMILES |
CC(C)[C@@]1([C@H]2CCC(=CC[C@@]2(C[C@H]1O)C)C(=O)O)O
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|
| InChI |
InChI=1S/C15H24O4/c1-9(2)15(19)11-5-4-10(13(17)18)6-7-14(11,3)8-12(15)16/h6,9,11-12,16,19H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,14+,15-/m0/s1
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|
| InChIKey |
SIBTVPJVVDFCFX-MXYBEHONSA-N
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|
| Synonyms |
Trichocarotin G
|
|
| CAS | NA | |
| PubChem CID | 156581634 | |
| 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: | 268.35 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.719 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.772 | MDCK Permeability: | 0.00002180 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.093 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.419 | Plasma Protein Binding (PPB): | 67.11% |
| Volume Distribution (VD): | 0.447 | Fu: | 28.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.047 | CYP1A2-substrate: | 0.19 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.128 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.258 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.228 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.113 |
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ADMET: Excretion
| Clearance (CL): | 3.443 | Half-life (T1/2): | 0.7 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.628 |
| Drug-inuced Liver Injury (DILI): | 0.111 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.497 | Maximum Recommended Daily Dose: | 0.129 |
| Skin Sensitization: | 0.769 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.523 |
| Respiratory Toxicity: | 0.941 |
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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 | ||
| ENC003268 |  |
0.696 | D01CKY |  |
0.280 | ||
| ENC005118 |  |
0.690 | D03KEK |  |
0.271 | ||
| ENC004224 |  |
0.565 | D0CW1P |  |
0.263 | ||
| ENC005116 |  |
0.516 | D0IT2G |  |
0.263 | ||
| ENC004312 |  |
0.492 | D07DVK |  |
0.263 | ||
| ENC004225 |  |
0.470 | D0R7JT |  |
0.255 | ||
| ENC002415 |  |
0.463 | D0FL5V |  |
0.250 | ||
| ENC005117 |  |
0.462 | D03HYX |  |
0.250 | ||
| ENC005115 |  |
0.448 | D03BLF |  |
0.250 | ||
| ENC004004 |  |
0.380 | D0L2LS |  |
0.250 | ||