NPs Basic Information
|
Name |
Trichocarotin H
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1S,2R,3aR,5R,8aS)-3a-methyl-6-methylidene-1-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-azulene-1,2,5-triol
|
|
| SMILES |
CC(C)[C@@]1([C@H]2CCC(=C)[C@@H](C[C@@]2(C[C@H]1O)C)O)O
|
|
| InChI |
InChI=1S/C15H26O3/c1-9(2)15(18)12-6-5-10(3)11(16)7-14(12,4)8-13(15)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1
|
|
| InChIKey |
KKQBLXNGYLDSPH-KHMAMNHCSA-N
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|
| Synonyms |
Trichocarotin H
|
|
| CAS | NA | |
| PubChem CID | 148214470 | |
| 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: | 254.36 | ALogp: | 1.5 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.63 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.733 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.542 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.184 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.841 | Plasma Protein Binding (PPB): | 48.42% |
| Volume Distribution (VD): | 1.672 | Fu: | 50.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.029 | CYP1A2-substrate: | 0.124 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.749 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.227 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.44 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 4.441 | Half-life (T1/2): | 0.352 |
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ADMET: Toxicity
| hERG Blockers: | 0.065 | Human Hepatotoxicity (H-HT): | 0.873 |
| Drug-inuced Liver Injury (DILI): | 0.141 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.885 | Maximum Recommended Daily Dose: | 0.866 |
| Skin Sensitization: | 0.201 | Carcinogencity: | 0.293 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.419 |
| Respiratory Toxicity: | 0.951 |
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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 |  |
0.586 | D04VIS |  |
0.322 | ||
| ENC005118 |  |
0.583 | D08SVH |  |
0.252 | ||
| ENC004313 |  |
0.565 | D04CSZ |  |
0.246 | ||
| ENC002415 |  |
0.557 | D0L2LS |  |
0.244 | ||
| ENC004312 |  |
0.541 | D0G5CF |  |
0.240 | ||
| ENC005116 |  |
0.541 | D05BTM |  |
0.240 | ||
| ENC005115 |  |
0.446 | D0T2PL |  |
0.240 | ||
| ENC004622 |  |
0.438 | D0IT2G |  |
0.232 | ||
| ENC005117 |  |
0.394 | D03BLF |  |
0.232 | ||
| ENC004225 |  |
0.382 | D0CW1P |  |
0.232 | ||