NPs Basic Information
|
Name |
2α,8α-dihydroxy-6,7-en-isodrimeninol
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
6,6,9a-trimethyl-3,5a,7,8,9,9b-hexahydro-1H-benzo[g][2]benzofuran-1,3a,8-triol
|
|
| SMILES |
CC1(C)CC(O)CC2(C)C1C=CC1(O)COC(O)C12
|
|
| InChI |
InChI=1S/C15H24O4/c1-13(2)6-9(16)7-14(3)10(13)4-5-15(18)8-19-12(17)11(14)15/h4-5,9-12,16-18H,6-8H2,1-3H3/t9-,10-,11+,12+,14-,15-/m0/s1
|
|
| InChIKey |
RVKVSQHPBFFHMF-QUTRTJBFSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 1.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.582 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.84 | MDCK Permeability: | 0.00003460 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.146 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 33.88% |
| Volume Distribution (VD): | 1.493 | Fu: | 60.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.841 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.811 |
| CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.16 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.166 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.128 |
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ADMET: Excretion
| Clearance (CL): | 3.399 | Half-life (T1/2): | 0.339 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.183 |
| Rat Oral Acute Toxicity: | 0.406 | Maximum Recommended Daily Dose: | 0.421 |
| Skin Sensitization: | 0.028 | Carcinogencity: | 0.068 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.279 |
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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 | ||
| ENC005460 |  |
0.515 | D08PIQ |  |
0.240 | ||
| ENC005462 |  |
0.449 | D0IT2G |  |
0.235 | ||
| ENC004898 |  |
0.347 | D07DVK |  |
0.235 | ||
| ENC005898 |  |
0.342 | D03IKT |  |
0.235 | ||
| ENC005895 |  |
0.329 | D0CW1P |  |
0.235 | ||
| ENC005967 |  |
0.316 | D03BLF |  |
0.235 | ||
| ENC002145 |  |
0.303 | D0F1EX |  |
0.235 | ||
| ENC004215 |  |
0.303 | D0D1SG |  |
0.232 | ||
| ENC005787 |  |
0.298 | D0U3GL |  |
0.231 | ||
| ENC002832 |  |
0.297 | D0P0HT |  |
0.230 | ||