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Name |
Rubropunctatin
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Molecular Formula | C21H22O5 | |
IUPAC Name* |
(9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione
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SMILES |
CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C
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InChI |
InChI=1S/C21H22O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+/t21-/m1/s1
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InChIKey |
SULYDLFVUNXAMP-WKOQKXSESA-N
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Synonyms |
Rubropunctatin; 514-67-0; (9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isochromene-2,9-dione; (R,E)-3-Hexanoyl-9a-methyl-6-(prop-1-en-1-yl)-2H-furo[3,2-g]isochromene-2,9(9aH)-dione; Rubropunctatine; CHEMBL1215465; HY-N7766; (R-(E))-9a-Methyl-3-(1-oxohexyl)-6-(1-propenyl)-2H-furo(3,2-g)(2)benzopyran-2,9(9aH)-dione; 2H-Furo(3,2-g)(2)benzopyran-2,9(9aH)-dione, 9a-methyl-3-(1-oxohexyl)-6-(1-propenyl)-, (R-(E))-; CS-0137053
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CAS | 514-67-0 | |
PubChem CID | 6452445 | |
ChEMBL ID | CHEMBL1215465 |
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: | 354.4 | ALogp: | 3.2 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.403 |
Caco-2 Permeability: | -4.928 | MDCK Permeability: | 0.00002170 |
Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.008 |
Human Intestinal Absorption (HIA): | 0.631 | 20% Bioavailability (F20%): | 0.999 |
30% Bioavailability (F30%): | 0.977 |
Blood-Brain-Barrier Penetration (BBB): | 0.019 | Plasma Protein Binding (PPB): | 87.44% |
Volume Distribution (VD): | 1.758 | Fu: | 8.63% |
CYP1A2-inhibitor: | 0.914 | CYP1A2-substrate: | 0.795 |
CYP2C19-inhibitor: | 0.892 | CYP2C19-substrate: | 0.422 |
CYP2C9-inhibitor: | 0.875 | CYP2C9-substrate: | 0.088 |
CYP2D6-inhibitor: | 0.502 | CYP2D6-substrate: | 0.045 |
CYP3A4-inhibitor: | 0.913 | CYP3A4-substrate: | 0.32 |
Clearance (CL): | 1.428 | Half-life (T1/2): | 0.723 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.972 |
Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.977 |
Rat Oral Acute Toxicity: | 0.985 | Maximum Recommended Daily Dose: | 0.913 |
Skin Sensitization: | 0.96 | Carcinogencity: | 0.917 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.091 |
Respiratory Toxicity: | 0.792 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002209 | ![]() |
0.923 | D0UU9Y | ![]() |
0.234 | ||
ENC004245 | ![]() |
0.455 | D0P1FO | ![]() |
0.225 | ||
ENC002208 | ![]() |
0.426 | D09QEI | ![]() |
0.223 | ||
ENC005364 | ![]() |
0.426 | D0L7AS | ![]() |
0.217 | ||
ENC002525 | ![]() |
0.415 | D0WY9N | ![]() |
0.212 | ||
ENC002010 | ![]() |
0.402 | D06FVX | ![]() |
0.208 | ||
ENC002331 | ![]() |
0.402 | D00AEQ | ![]() |
0.206 | ||
ENC001874 | ![]() |
0.394 | D0O3AB | ![]() |
0.204 | ||
ENC004374 | ![]() |
0.384 | D0U5CE | ![]() |
0.198 | ||
ENC003626 | ![]() |
0.339 | D03LGG | ![]() |
0.198 |