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Name |
Colletotrichine A
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Molecular Formula | C15H22O3 | |
IUPAC Name* |
(1R,2S,4S,5S)-1,5-dihydroxy-4-methyl-6-methylidene-2-(2-methylprop-1-enyl)bicyclo[3.3.1]nonan-3-one
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|
SMILES |
C[C@@H]1C(=O)[C@H]([C@]2(CCC(=C)[C@@]1(C2)O)O)C=C(C)C
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InChI |
InChI=1S/C15H22O3/c1-9(2)7-12-13(16)11(4)15(18)8-14(12,17)6-5-10(15)3/h7,11-12,17-18H,3,5-6,8H2,1-2,4H3/t11-,12-,14-,15-/m1/s1
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|
InChIKey |
XMSUMOLPNNGWLR-QHSBEEBCSA-N
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|
Synonyms |
Colletotrichine A
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|
CAS | NA | |
PubChem CID | 139591684 | |
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: | 250.33 | ALogp: | 1.3 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 18 | QED Weighted: | 0.703 |
Caco-2 Permeability: | -4.447 | MDCK Permeability: | 0.00001940 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 63.11% |
Volume Distribution (VD): | 1.487 | Fu: | 30.14% |
CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.7 |
CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.811 |
CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.147 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.108 |
CYP3A4-inhibitor: | 0.154 | CYP3A4-substrate: | 0.535 |
Clearance (CL): | 6.225 | Half-life (T1/2): | 0.09 |
hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.598 |
Drug-inuced Liver Injury (DILI): | 0.073 | AMES Toxicity: | 0.534 |
Rat Oral Acute Toxicity: | 0.627 | Maximum Recommended Daily Dose: | 0.718 |
Skin Sensitization: | 0.233 | Carcinogencity: | 0.881 |
Eye Corrosion: | 0.022 | Eye Irritation: | 0.305 |
Respiratory Toxicity: | 0.652 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005054 | 0.307 | D0G6AB | 0.225 | ||||
ENC005055 | 0.289 | D0I2SD | 0.223 | ||||
ENC005057 | 0.289 | D0W6DG | 0.221 | ||||
ENC005056 | 0.273 | D0P0HT | 0.214 | ||||
ENC002288 | 0.273 | D04VIS | 0.211 | ||||
ENC004208 | 0.270 | D04GJN | 0.211 | ||||
ENC003907 | 0.267 | D04SFH | 0.211 | ||||
ENC001082 | 0.267 | D0H1QY | 0.206 | ||||
ENC003908 | 0.267 | D0L2LS | 0.204 | ||||
ENC003909 | 0.267 | D0Q6NZ | 0.202 |