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Name |
Microsphaeropsisin C
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Molecular Formula | C15H20O4 | |
IUPAC Name* |
(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
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SMILES |
C[C@H]1CO[C@@]2([C@]1(C[C@@]3([C@H](C(=O)C=CC3=C2)C)C)O)O
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InChI |
InChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10-,13+,14+,15-/m0/s1
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InChIKey |
MYRFLPCACLVXHC-BZNWMUAVSA-N
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Synonyms |
Microsphaeropsisin C
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CAS | NA | |
PubChem CID | 139590424 | |
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 | |
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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: | 264.32 | ALogp: | 0.6 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 19 | QED Weighted: | 0.698 |
Caco-2 Permeability: | -4.709 | MDCK Permeability: | 0.00002300 |
Pgp-inhibitor: | 0.987 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.672 |
30% Bioavailability (F30%): | 0.319 |
Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 78.30% |
Volume Distribution (VD): | 2.157 | Fu: | 19.45% |
CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.961 |
CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.786 |
CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.033 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.112 |
CYP3A4-inhibitor: | 0.263 | CYP3A4-substrate: | 0.572 |
Clearance (CL): | 4.437 | Half-life (T1/2): | 0.54 |
hERG Blockers: | 0.12 | Human Hepatotoxicity (H-HT): | 0.399 |
Drug-inuced Liver Injury (DILI): | 0.094 | AMES Toxicity: | 0.574 |
Rat Oral Acute Toxicity: | 0.953 | Maximum Recommended Daily Dose: | 0.906 |
Skin Sensitization: | 0.948 | Carcinogencity: | 0.821 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.12 |
Respiratory Toxicity: | 0.964 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003868 | ![]() |
1.000 | D0G6AB | ![]() |
0.242 | ||
ENC001955 | ![]() |
0.721 | D0I5DS | ![]() |
0.240 | ||
ENC002288 | ![]() |
0.619 | D03HYX | ![]() |
0.235 | ||
ENC003243 | ![]() |
0.365 | D07DVK | ![]() |
0.235 | ||
ENC003242 | ![]() |
0.347 | D03IKT | ![]() |
0.235 | ||
ENC005055 | ![]() |
0.342 | D0FL5V | ![]() |
0.235 | ||
ENC005056 | ![]() |
0.308 | D0F1EX | ![]() |
0.235 | ||
ENC005057 | ![]() |
0.308 | D0IT2G | ![]() |
0.235 | ||
ENC004208 | ![]() |
0.307 | D0CW1P | ![]() |
0.235 | ||
ENC002356 | ![]() |
0.300 | D0P0HT | ![]() |
0.230 |