NPs Basic Information
|
Name |
Peaurantiogriseol C
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
1-[(1S,2S,4aR,6S,8aS)-6-hydroxy-1,2,6-trimethyl-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
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|
| SMILES |
C[C@H]1C=C[C@H]2C[C@@](CC[C@@H]2[C@@]1(C)C(=O)CCO)(C)O
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|
| InChI |
InChI=1S/C16H26O3/c1-11-4-5-12-10-15(2,19)8-6-13(12)16(11,3)14(18)7-9-17/h4-5,11-13,17,19H,6-10H2,1-3H3/t11-,12-,13-,15-,16-/m0/s1
|
|
| InChIKey |
LUIMBFWYYYLNKF-IICXDKKESA-N
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|
| Synonyms |
Peaurantiogriseol C
|
|
| CAS | NA | |
| PubChem CID | 139588090 | |
| 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: | 266.38 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.392 | MDCK Permeability: | 0.00002020 |
| Pgp-inhibitor: | 0.749 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.159 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 16.00% |
| Volume Distribution (VD): | 0.685 | Fu: | 55.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.809 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.832 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.05 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.055 |
| CYP3A4-inhibitor: | 0.809 | CYP3A4-substrate: | 0.52 |
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ADMET: Excretion
| Clearance (CL): | 13.667 | Half-life (T1/2): | 0.859 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.264 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.121 | Maximum Recommended Daily Dose: | 0.145 |
| Skin Sensitization: | 0.651 | Carcinogencity: | 0.7 |
| Eye Corrosion: | 0.961 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC003690 |  |
0.625 | D08PIQ |  |
0.319 | ||
| ENC003792 |  |
0.609 | D0D1SG |  |
0.298 | ||
| ENC003781 |  |
0.545 | D0V9DZ |  |
0.292 | ||
| ENC001954 |  |
0.500 | D0CW1P |  |
0.286 | ||
| ENC002170 |  |
0.463 | D07DVK |  |
0.286 | ||
| ENC005218 |  |
0.444 | D0IT2G |  |
0.286 | ||
| ENC003603 |  |
0.438 | D0IL7L |  |
0.284 | ||
| ENC003119 |  |
0.346 | D0KR5B |  |
0.284 | ||
| ENC003713 |  |
0.340 | D0P0HT |  |
0.281 | ||
| ENC003292 |  |
0.321 | D0R7JT |  |
0.278 | ||