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Name |
5-amino-1,2,3-trihydroxybuta-2,4-dienyloxy-pentane-6,7,8,9-tetraol
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Molecular Formula | C9H17NO8 | |
IUPAC Name* |
5-amino-5-(2,3,4-trihydroxybuta-1,3-dienoxy)pentane-1,2,3,4-tetrol
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SMILES |
NC(OC=C(O)C(O)=CO)C(O)C(O)C(O)CO
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InChI |
InChI=1S/C9H17NO8/c10-9(8(17)7(16)5(14)2-12)18-3-6(15)4(13)1-11/h1,3,5,7-9,11-17H,2,10H2/b4-1-,6-3-
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InChIKey |
JPRGLQMMOFLWGJ-FUYCSUQJSA-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: | 267.23 | ALogp: | -2.3 |
HBD: | 8 | HBA: | 9 |
Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 176.9 | Aromatic Rings: | 0 |
Heavy Atoms: | 18 | QED Weighted: | 0.152 |
Caco-2 Permeability: | -5.997 | MDCK Permeability: | 0.00254394 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.441 |
Human Intestinal Absorption (HIA): | 0.95 | 20% Bioavailability (F20%): | 0.911 |
30% Bioavailability (F30%): | 0.986 |
Blood-Brain-Barrier Penetration (BBB): | 0.466 | Plasma Protein Binding (PPB): | 15.81% |
Volume Distribution (VD): | 0.368 | Fu: | 81.70% |
CYP1A2-inhibitor: | 0.003 | CYP1A2-substrate: | 0.01 |
CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.051 |
CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.029 |
CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.081 |
CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.013 |
Clearance (CL): | 1.431 | Half-life (T1/2): | 0.793 |
hERG Blockers: | 0.154 | Human Hepatotoxicity (H-HT): | 0.041 |
Drug-inuced Liver Injury (DILI): | 0.581 | AMES Toxicity: | 0.493 |
Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.001 |
Skin Sensitization: | 0.064 | Carcinogencity: | 0.008 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
Respiratory Toxicity: | 0.22 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005982 | 0.643 | D09MXS | 0.407 | ||||
ENC000405 | 0.407 | D0P7EK | 0.407 | ||||
ENC000136 | 0.407 | D0VM8K | 0.379 | ||||
ENC001758 | 0.397 | D0T6VD | 0.338 | ||||
ENC003038 | 0.397 | D06HZY | 0.333 | ||||
ENC002398 | 0.397 | D02KFP | 0.309 | ||||
ENC001002 | 0.387 | D0B8SY | 0.260 | ||||
ENC001267 | 0.344 | D03MGL | 0.216 | ||||
ENC000161 | 0.340 | D04XDT | 0.195 | ||||
ENC005901 | 0.309 | D00NPP | 0.191 |