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Name |
(3R)-de-O-methyllasiodiplodin
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Molecular Formula | C16H22O4 | |
IUPAC Name* |
14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
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SMILES |
CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1
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InChI |
InChI=1S/C16H22O4/c1-11-7-5-3-2-4-6-8-12-9-13(17)10-14(18)15(12)16(19)20-11/h9-11,17-18H,2-8H2,1H3/t11-/m1/s1
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InChIKey |
NFEVFCAOVZCHBN-LLVKDONJSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 278.35 | ALogp: | 3.5 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.695 |
Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00003170 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.993 |
30% Bioavailability (F30%): | 0.982 |
Blood-Brain-Barrier Penetration (BBB): | 0.365 | Plasma Protein Binding (PPB): | 97.60% |
Volume Distribution (VD): | 0.634 | Fu: | 2.16% |
CYP1A2-inhibitor: | 0.962 | CYP1A2-substrate: | 0.349 |
CYP2C19-inhibitor: | 0.842 | CYP2C19-substrate: | 0.071 |
CYP2C9-inhibitor: | 0.576 | CYP2C9-substrate: | 0.959 |
CYP2D6-inhibitor: | 0.928 | CYP2D6-substrate: | 0.542 |
CYP3A4-inhibitor: | 0.5 | CYP3A4-substrate: | 0.096 |
Clearance (CL): | 9.838 | Half-life (T1/2): | 0.728 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.098 |
Drug-inuced Liver Injury (DILI): | 0.337 | AMES Toxicity: | 0.067 |
Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.727 |
Skin Sensitization: | 0.877 | Carcinogencity: | 0.085 |
Eye Corrosion: | 0.064 | Eye Irritation: | 0.935 |
Respiratory Toxicity: | 0.539 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002297 | ![]() |
1.000 | D07GRH | ![]() |
0.307 | ||
ENC001527 | ![]() |
0.903 | D0P6VV | ![]() |
0.289 | ||
ENC005007 | ![]() |
0.818 | D07MGA | ![]() |
0.286 | ||
ENC005005 | ![]() |
0.769 | D00ZFP | ![]() |
0.270 | ||
ENC002298 | ![]() |
0.769 | D03YVO | ![]() |
0.262 | ||
ENC005004 | ![]() |
0.769 | D0T3HY | ![]() |
0.261 | ||
ENC003244 | ![]() |
0.754 | D04JHN | ![]() |
0.261 | ||
ENC002701 | ![]() |
0.754 | D0PG8O | ![]() |
0.257 | ||
ENC003158 | ![]() |
0.727 | D02NSF | ![]() |
0.255 | ||
ENC005002 | ![]() |
0.701 | D08QMX | ![]() |
0.242 |