NPs Basic Information
|
Name |
Trichocarane A
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
(1aS,2aR,4S,5R,5aR,7aR)-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[5,6-b]oxirene-4,5-diol
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|
| SMILES |
CC(C)[C@]1([C@@H]2CC[C@@]3([C@@H](O3)C[C@]2(C[C@@H]1O)C)C)O
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|
| InChI |
InChI=1S/C15H26O3/c1-9(2)15(17)10-5-6-14(4)12(18-14)8-13(10,3)7-11(15)16/h9-12,16-17H,5-8H2,1-4H3/t10-,11+,12+,13-,14-,15-/m1/s1
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|
| InChIKey |
KZIYMGXPOZNBKF-YXJLRHLOSA-N
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|
| Synonyms |
TRICHOCARANE A; CHEMBL443704; SCHEMBL18270616
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|
| CAS | NA | |
| PubChem CID | 21606643 | |
| ChEMBL ID | CHEMBL443704 |
*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: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.707 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.64 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.119 |
| 30% Bioavailability (F30%): | 0.058 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.432 | Plasma Protein Binding (PPB): | 67.50% |
| Volume Distribution (VD): | 1.458 | Fu: | 26.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.499 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.096 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.492 |
| CYP3A4-inhibitor: | 0.112 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 6.016 | Half-life (T1/2): | 0.539 |
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ADMET: Toxicity
| hERG Blockers: | 0.212 | Human Hepatotoxicity (H-HT): | 0.832 |
| Drug-inuced Liver Injury (DILI): | 0.118 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.938 | Maximum Recommended Daily Dose: | 0.678 |
| Skin Sensitization: | 0.628 | Carcinogencity: | 0.04 |
| Eye Corrosion: | 0.354 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC004224 |  |
0.557 | D0L2LS |  |
0.256 | ||
| ENC005116 |  |
0.532 | D0P0HT |  |
0.250 | ||
| ENC003268 |  |
0.525 | D04CSZ |  |
0.242 | ||
| ENC005118 |  |
0.477 | D03XOC |  |
0.237 | ||
| ENC004313 |  |
0.463 | D0W2EK |  |
0.235 | ||
| ENC004312 |  |
0.439 | D06IIB |  |
0.234 | ||
| ENC005117 |  |
0.388 | D07QKN |  |
0.231 | ||
| ENC005115 |  |
0.357 | D02JNM |  |
0.226 | ||
| ENC001469 |  |
0.353 | D0U3GL |  |
0.225 | ||
| ENC005252 |  |
0.350 | D0N6FH |  |
0.224 | ||