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Name |
(+)-Oxypenicinoline C
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Molecular Formula | C14H12N2O3 | |
IUPAC Name* |
11-hydroxy-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 |
O=C1c2c([nH]c3ccccc3c2=O)C2(O)CCCN12
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InChI |
InChI=1S/C14H12N2O3/c17-11-8-4-1-2-5-9(8)15-12-10(11)13(18)16-7-3-6-14(12,16)19/h1-2,4-5,19H,3,6-7H2,(H,15,17)/t14-/m1/s1
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InChIKey |
XZPJBJSXFVTEAJ-CQSZACIVSA-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: | 256.26 | ALogp: | 0.9 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 73.4 | Aromatic Rings: | 4 |
Heavy Atoms: | 19 | QED Weighted: | 0.747 |
Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00001310 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.105 |
Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 58.31% |
Volume Distribution (VD): | 1.157 | Fu: | 44.38% |
CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.69 |
CYP2C19-inhibitor: | 0.302 | CYP2C19-substrate: | 0.397 |
CYP2C9-inhibitor: | 0.39 | CYP2C9-substrate: | 0.807 |
CYP2D6-inhibitor: | 0.308 | CYP2D6-substrate: | 0.358 |
CYP3A4-inhibitor: | 0.436 | CYP3A4-substrate: | 0.655 |
Clearance (CL): | 2.425 | Half-life (T1/2): | 0.328 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.344 |
Drug-inuced Liver Injury (DILI): | 0.861 | AMES Toxicity: | 0.097 |
Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.061 |
Skin Sensitization: | 0.513 | Carcinogencity: | 0.62 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.16 |
Respiratory Toxicity: | 0.967 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004689 | ![]() |
1.000 | D0U7GK | ![]() |
0.305 | ||
ENC004687 | ![]() |
0.734 | D08VRO | ![]() |
0.305 | ||
ENC004692 | ![]() |
0.734 | D06GKN | ![]() |
0.300 | ||
ENC004686 | ![]() |
0.642 | D05MQK | ![]() |
0.290 | ||
ENC004693 | ![]() |
0.642 | D0Z9NZ | ![]() |
0.286 | ||
ENC002980 | ![]() |
0.559 | D08UGJ | ![]() |
0.280 | ||
ENC004694 | ![]() |
0.559 | D0U7GP | ![]() |
0.277 | ||
ENC004695 | ![]() |
0.559 | D01JGV | ![]() |
0.277 | ||
ENC002714 | ![]() |
0.518 | D0H4JM | ![]() |
0.277 | ||
ENC004691 | ![]() |
0.507 | D0E6YQ | ![]() |
0.273 |