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Name |
Tenellone C
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Molecular Formula | C25H28O7 | |
IUPAC Name* |
6-hydroxy-2-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid
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SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C(=O)O)O)CC=C(C)C
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InChI |
InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)/t19-/m0/s1
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InChIKey |
ZEKIVNGGENIILG-IBGZPJMESA-N
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Synonyms |
Tenellone C
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CAS | NA | |
PubChem CID | 139591098 | |
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: | 440.5 | ALogp: | 5.0 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 32 | QED Weighted: | 0.442 |
Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00001400 |
Pgp-inhibitor: | 0.592 | Pgp-substrate: | 0.016 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.029 |
Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 95.29% |
Volume Distribution (VD): | 0.474 | Fu: | 3.16% |
CYP1A2-inhibitor: | 0.197 | CYP1A2-substrate: | 0.104 |
CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.057 |
CYP2C9-inhibitor: | 0.726 | CYP2C9-substrate: | 0.162 |
CYP2D6-inhibitor: | 0.819 | CYP2D6-substrate: | 0.145 |
CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.138 |
Clearance (CL): | 3.835 | Half-life (T1/2): | 0.221 |
hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.54 |
Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.158 |
Rat Oral Acute Toxicity: | 0.208 | Maximum Recommended Daily Dose: | 0.308 |
Skin Sensitization: | 0.1 | Carcinogencity: | 0.664 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
Respiratory Toxicity: | 0.236 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004763 | 0.862 | D0Q0PR | 0.306 | ||||
ENC003968 | 0.613 | D00KRE | 0.248 | ||||
ENC003569 | 0.613 | D0W7WC | 0.242 | ||||
ENC003568 | 0.613 | D00NJL | 0.240 | ||||
ENC003962 | 0.586 | D07MGA | 0.235 | ||||
ENC003963 | 0.586 | D0F7CS | 0.235 | ||||
ENC004126 | 0.541 | D0N1FS | 0.233 | ||||
ENC003965 | 0.466 | D0N0RU | 0.228 | ||||
ENC003964 | 0.466 | D0Y7PG | 0.228 | ||||
ENC003966 | 0.466 | D06BLQ | 0.228 |