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Name |
Palmarumycin B9
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Molecular Formula | C22H16O7 | |
IUPAC Name* |
(2'R)-2',4',7'-trihydroxy-2'-(2-oxopropyl)spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,3'-indene]-1'-one
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SMILES |
CC(=O)C[C@]1(C(=O)C2=C(C=CC(=C2C13OC4=CC=CC5=C4C(=CC=C5)O3)O)O)O
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InChI |
InChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3/t21-/m1/s1
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InChIKey |
FNLORMFZWKRPDK-OAQYLSRUSA-N
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Synonyms |
Palmarumycin B9; CHEMBL3342640
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CAS | NA | |
PubChem CID | 101888377 | |
ChEMBL ID | CHEMBL3342640 |
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: | 392.4 | ALogp: | 3.1 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.0 | Aromatic Rings: | 5 |
Heavy Atoms: | 29 | QED Weighted: | 0.571 |
Caco-2 Permeability: | -5.093 | MDCK Permeability: | 0.00001750 |
Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.961 |
Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.009 |
Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 97.70% |
Volume Distribution (VD): | 0.582 | Fu: | 1.53% |
CYP1A2-inhibitor: | 0.873 | CYP1A2-substrate: | 0.394 |
CYP2C19-inhibitor: | 0.804 | CYP2C19-substrate: | 0.162 |
CYP2C9-inhibitor: | 0.859 | CYP2C9-substrate: | 0.885 |
CYP2D6-inhibitor: | 0.749 | CYP2D6-substrate: | 0.253 |
CYP3A4-inhibitor: | 0.825 | CYP3A4-substrate: | 0.593 |
Clearance (CL): | 3.511 | Half-life (T1/2): | 0.524 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.385 |
Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.956 |
Rat Oral Acute Toxicity: | 0.859 | Maximum Recommended Daily Dose: | 0.342 |
Skin Sensitization: | 0.355 | Carcinogencity: | 0.964 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.531 |
Respiratory Toxicity: | 0.371 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003200 | ![]() |
0.780 | D06TJJ | ![]() |
0.319 | ||
ENC005548 | ![]() |
0.630 | D05HFY | ![]() |
0.297 | ||
ENC003201 | ![]() |
0.616 | D0E3OF | ![]() |
0.281 | ||
ENC002038 | ![]() |
0.615 | D02TJS | ![]() |
0.277 | ||
ENC002530 | ![]() |
0.611 | D0AZ8C | ![]() |
0.270 | ||
ENC005722 | ![]() |
0.545 | D0Q5UQ | ![]() |
0.268 | ||
ENC005549 | ![]() |
0.545 | D0G7IY | ![]() |
0.266 | ||
ENC003199 | ![]() |
0.530 | D04AIT | ![]() |
0.264 | ||
ENC002008 | ![]() |
0.529 | D00PEH | ![]() |
0.263 | ||
ENC001956 | ![]() |
0.495 | D08NQZ | ![]() |
0.260 |