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Name |
Palmaerone G
|
Molecular Formula | C11H11ClO4 | |
IUPAC Name* |
(3R)-7-chloro-6-hydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
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|
SMILES |
C[C@@H]1CC2=CC(=C(C(=C2C(=O)O1)OC)Cl)O
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|
InChI |
InChI=1S/C11H11ClO4/c1-5-3-6-4-7(13)9(12)10(15-2)8(6)11(14)16-5/h4-5,13H,3H2,1-2H3/t5-/m1/s1
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|
InChIKey |
SMTOUPGUZZJDSZ-RXMQYKEDSA-N
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|
Synonyms |
Palmaerone G
|
|
CAS | NA | |
PubChem CID | 139590929 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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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: | 242.65 | ALogp: | 2.5 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.77 |
Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00002300 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.001 |
Blood-Brain-Barrier Penetration (BBB): | 0.484 | Plasma Protein Binding (PPB): | 95.55% |
Volume Distribution (VD): | 0.683 | Fu: | 3.08% |
CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.798 |
CYP2C19-inhibitor: | 0.399 | CYP2C19-substrate: | 0.462 |
CYP2C9-inhibitor: | 0.564 | CYP2C9-substrate: | 0.888 |
CYP2D6-inhibitor: | 0.486 | CYP2D6-substrate: | 0.437 |
CYP3A4-inhibitor: | 0.335 | CYP3A4-substrate: | 0.162 |
Clearance (CL): | 11.797 | Half-life (T1/2): | 0.422 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.322 |
Drug-inuced Liver Injury (DILI): | 0.739 | AMES Toxicity: | 0.047 |
Rat Oral Acute Toxicity: | 0.101 | Maximum Recommended Daily Dose: | 0.704 |
Skin Sensitization: | 0.236 | Carcinogencity: | 0.628 |
Eye Corrosion: | 0.006 | Eye Irritation: | 0.883 |
Respiratory Toxicity: | 0.34 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005553 | 0.720 | D0C1SF | 0.286 | ||||
ENC005703 | 0.694 | D07MGA | 0.284 | ||||
ENC003934 | 0.654 | D07MEH | 0.256 | ||||
ENC000757 | 0.615 | D0L1JW | 0.255 | ||||
ENC002387 | 0.585 | D04TDQ | 0.243 | ||||
ENC002045 | 0.566 | D08SKH | 0.236 | ||||
ENC005248 | 0.528 | D0J4IX | 0.235 | ||||
ENC005249 | 0.528 | D0G4KG | 0.231 | ||||
ENC000960 | 0.528 | D06GCK | 0.231 | ||||
ENC004925 | 0.473 | D03SKD | 0.227 |