|
Name |
4-Hydroxymellein, (3S-trans)-
|
Molecular Formula | C10H10O4 | |
IUPAC Name* |
(3S,4R)-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
SMILES |
C[C@H]1[C@@H](C2=C(C(=CC=C2)O)C(=O)O1)O
|
|
InChI |
InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3/t5-,9-/m0/s1
|
|
InChIKey |
STSOHAOGZMLWFR-CDUCUWFYSA-N
|
|
Synonyms |
2AN4H16ZVL; 4-Hydroxymellein, (3S-trans)-; 4-Hydroxymellein, (3S-trans-(+))-; 1H-2-Benzopyran-1-one, 3,4-dihydro-4,8-dihydroxy-3-methyl-, (3S,4R)-; 1661021-12-0; UNII-2AN4H16ZVL; (3S-trans)-4-hydroxymellein; 3S,4R-(+)-4-hydroxymellein; CHEMBL3577240; J3.493.359F; Q27254488; (3S)-4alpha,8-Dihydroxy-3beta-methyl-3,4-dihydro-1H-2-benzopyran-1-one
|
|
CAS | 1661021-12-0 | |
PubChem CID | 119025905 | |
ChEMBL ID | CHEMBL3577240 |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 194.18 | ALogp: | 1.3 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.613 |
Caco-2 Permeability: | -4.786 | MDCK Permeability: | 0.00001320 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.275 |
Blood-Brain-Barrier Penetration (BBB): | 0.966 | Plasma Protein Binding (PPB): | 70.27% |
Volume Distribution (VD): | 0.833 | Fu: | 30.98% |
CYP1A2-inhibitor: | 0.69 | CYP1A2-substrate: | 0.801 |
CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.367 |
CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.777 |
CYP2D6-inhibitor: | 0.417 | CYP2D6-substrate: | 0.534 |
CYP3A4-inhibitor: | 0.076 | CYP3A4-substrate: | 0.193 |
Clearance (CL): | 9.18 | Half-life (T1/2): | 0.742 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.084 |
Drug-inuced Liver Injury (DILI): | 0.672 | AMES Toxicity: | 0.069 |
Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.11 | Carcinogencity: | 0.22 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.543 |
Respiratory Toxicity: | 0.177 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005566 | 1.000 | D0S0LZ | 0.284 | ||||
ENC005565 | 1.000 | D07HBX | 0.275 | ||||
ENC003003 | 1.000 | D07MGA | 0.253 | ||||
ENC002796 | 0.652 | D0H1AR | 0.245 | ||||
ENC005533 | 0.617 | D01WJL | 0.241 | ||||
ENC005535 | 0.592 | D0C4YC | 0.241 | ||||
ENC004881 | 0.592 | D0WE3O | 0.241 | ||||
ENC004880 | 0.592 | D0J2NK | 0.240 | ||||
ENC005780 | 0.579 | D0E9CD | 0.236 | ||||
ENC002669 | 0.558 | D02NSF | 0.235 |