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Name |
(-)-Oxypenicinoline A
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Molecular Formula | C15H14N2O3 | |
IUPAC Name* |
11-methoxy-9,15-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraene-2,16-dione
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SMILES |
COC12CCCN1C(=O)c1c2[nH]c2ccccc2c1=O
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InChI |
InChI=1S/C15H14N2O3/c1-20-15-7-4-8-17(15)14(19)11-12(18)9-5-2-3-6-10(9)16-13(11)15/h2-3,5-6H,4,7-8H2,1H3,(H,16,18)/t15-/m0/s1
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InChIKey |
STDMTBJIBUMAGF-HNNXBMFYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 270.29 | ALogp: | 1.6 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 62.4 | Aromatic Rings: | 4 |
Heavy Atoms: | 20 | QED Weighted: | 0.863 |
Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00001610 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.174 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.011 |
Blood-Brain-Barrier Penetration (BBB): | 0.806 | Plasma Protein Binding (PPB): | 61.35% |
Volume Distribution (VD): | 1.154 | Fu: | 38.81% |
CYP1A2-inhibitor: | 0.718 | CYP1A2-substrate: | 0.923 |
CYP2C19-inhibitor: | 0.393 | CYP2C19-substrate: | 0.85 |
CYP2C9-inhibitor: | 0.451 | CYP2C9-substrate: | 0.814 |
CYP2D6-inhibitor: | 0.182 | CYP2D6-substrate: | 0.571 |
CYP3A4-inhibitor: | 0.673 | CYP3A4-substrate: | 0.859 |
Clearance (CL): | 2.766 | Half-life (T1/2): | 0.315 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.442 |
Drug-inuced Liver Injury (DILI): | 0.895 | AMES Toxicity: | 0.135 |
Rat Oral Acute Toxicity: | 0.889 | Maximum Recommended Daily Dose: | 0.132 |
Skin Sensitization: | 0.795 | Carcinogencity: | 0.824 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.094 |
Respiratory Toxicity: | 0.951 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004692 | ![]() |
1.000 | D0U7GP | ![]() |
0.307 | ||
ENC004690 | ![]() |
0.734 | D01JGV | ![]() |
0.307 | ||
ENC004689 | ![]() |
0.734 | D06GKN | ![]() |
0.304 | ||
ENC004691 | ![]() |
0.657 | D08VRO | ![]() |
0.296 | ||
ENC004688 | ![]() |
0.657 | D0H4JM | ![]() |
0.294 | ||
ENC004694 | ![]() |
0.535 | D0U7GK | ![]() |
0.294 | ||
ENC004695 | ![]() |
0.535 | D05MQK | ![]() |
0.294 | ||
ENC002980 | ![]() |
0.535 | D0Z9NZ | ![]() |
0.291 | ||
ENC002715 | ![]() |
0.534 | D08UGJ | ![]() |
0.284 | ||
ENC004686 | ![]() |
0.527 | D06BCB | ![]() |
0.282 |