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Name |
Arthropsolide A
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Molecular Formula | C13H14O5 | |
IUPAC Name* |
(4S,5R,6S,10S)-4,6-dihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,7-dione
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SMILES |
C/C=C/[C@H]1C=CC(=O)[C@H]([C@]12[C@@H](C(=C)OC2=O)O)O
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InChI |
InChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,10-11,15-16H,2H2,1H3/b4-3+/t8-,10+,11+,13+/m0/s1
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InChIKey |
ROOGVCKSAVTPSZ-KMSURZFUSA-N
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Synonyms |
Arthropsolide A; 135048-14-5; (4S,5R)-4beta,10beta-Dihydroxy-3-methylene-6beta-[(E)-1-propenyl]-2-oxaspiro[4.5]dec-7-ene-1,9-dione; (4S,5R,6S,10S)-4,6-dihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,7-dione; NSC661230; CHEMBL1982276; NSC-661230
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CAS | NA | |
PubChem CID | 5467970 | |
ChEMBL ID | CHEMBL1982276 |
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 | |
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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: | 250.25 | ALogp: | -0.1 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 18 | QED Weighted: | 0.523 |
Caco-2 Permeability: | -4.653 | MDCK Permeability: | 0.00002280 |
Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.058 |
30% Bioavailability (F30%): | 0.006 |
Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 67.85% |
Volume Distribution (VD): | 0.304 | Fu: | 41.96% |
CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.161 |
CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.433 |
CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.072 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.151 |
CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.239 |
Clearance (CL): | 8.035 | Half-life (T1/2): | 0.617 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.075 |
Drug-inuced Liver Injury (DILI): | 0.214 | AMES Toxicity: | 0.507 |
Rat Oral Acute Toxicity: | 0.991 | Maximum Recommended Daily Dose: | 0.967 |
Skin Sensitization: | 0.953 | Carcinogencity: | 0.743 |
Eye Corrosion: | 0.803 | Eye Irritation: | 0.799 |
Respiratory Toxicity: | 0.972 |
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0.627 | D03KXY | ![]() |
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0.198 | ||
ENC001843 | ![]() |
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0.195 | ||
ENC003396 | ![]() |
0.273 | D0R2KF | ![]() |
0.193 | ||
ENC001995 | ![]() |
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0.190 | ||
ENC004778 | ![]() |
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0.190 | ||
ENC004777 | ![]() |
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0.185 |