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Name |
Koninginin F
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Molecular Formula | C16H26O5 | |
IUPAC Name* |
(2S,4R,6R)-4,6-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one
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SMILES |
CCCCCC[C@@H]([C@@H]1C[C@H](C2=C(O1)CC[C@H](C2=O)O)O)O
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InChI |
InChI=1S/C16H26O5/c1-2-3-4-5-6-10(17)14-9-12(19)15-13(21-14)8-7-11(18)16(15)20/h10-12,14,17-19H,2-9H2,1H3/t10-,11+,12+,14-/m0/s1
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InChIKey |
VDWUDWIMDQFXBP-SFTQSGBHSA-N
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Synonyms |
Koninginin F
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|
CAS | NA | |
PubChem CID | 101103433 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 298.37 | ALogp: | 1.6 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.653 |
Caco-2 Permeability: | -4.743 | MDCK Permeability: | 0.00003060 |
Pgp-inhibitor: | 0.861 | Pgp-substrate: | 0.922 |
Human Intestinal Absorption (HIA): | 0.305 | 20% Bioavailability (F20%): | 0.915 |
30% Bioavailability (F30%): | 0.042 |
Blood-Brain-Barrier Penetration (BBB): | 0.398 | Plasma Protein Binding (PPB): | 42.48% |
Volume Distribution (VD): | 1.828 | Fu: | 51.74% |
CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.438 |
CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.441 |
CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.351 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.111 |
CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.103 |
Clearance (CL): | 8.594 | Half-life (T1/2): | 0.735 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.189 |
Drug-inuced Liver Injury (DILI): | 0.493 | AMES Toxicity: | 0.033 |
Rat Oral Acute Toxicity: | 0.974 | Maximum Recommended Daily Dose: | 0.23 |
Skin Sensitization: | 0.572 | Carcinogencity: | 0.12 |
Eye Corrosion: | 0.61 | Eye Irritation: | 0.176 |
Respiratory Toxicity: | 0.57 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005892 | 0.776 | D0V0IX | 0.320 | ||||
ENC005467 | 0.776 | D0I4DQ | 0.296 | ||||
ENC002090 | 0.758 | D01WUA | 0.292 | ||||
ENC002691 | 0.608 | D06FEA | 0.283 | ||||
ENC003975 | 0.570 | D0L7AS | 0.269 | ||||
ENC002146 | 0.562 | D0XN8C | 0.258 | ||||
ENC002643 | 0.562 | D00CTS | 0.245 | ||||
ENC005927 | 0.562 | D0N3NO | 0.245 | ||||
ENC005466 | 0.526 | D04RGA | 0.235 | ||||
ENC003574 | 0.506 | D00HCQ | 0.235 |