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Name |
Talarolutin D
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Molecular Formula | C21H28O5 | |
IUPAC Name* |
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
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SMILES |
C[C@@H]1CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]([C@H]3C2)(C(=O)C=CC4(C)C)C)O)C
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InChI |
InChI=1S/C21H28O5/c1-12-10-14(22)13-11-15-19(4,26-17(13)25-12)8-9-21(24)18(2,3)7-6-16(23)20(15,21)5/h6-7,12,15,24H,8-11H2,1-5H3/t12-,15+,19-,20+,21-/m1/s1
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InChIKey |
AXKTZQUAUIMSFK-RMNCOZFSSA-N
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Synonyms |
alarolutin D; Talarolutin D; J3.580.497H
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CAS | NA | |
PubChem CID | 132529128 | |
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: | 360.4 | ALogp: | 2.4 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 72.8 | Aromatic Rings: | 4 |
Heavy Atoms: | 26 | QED Weighted: | 0.71 |
Caco-2 Permeability: | -4.753 | MDCK Permeability: | 0.00001940 |
Pgp-inhibitor: | 0.341 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.027 |
30% Bioavailability (F30%): | 0.394 |
Blood-Brain-Barrier Penetration (BBB): | 0.414 | Plasma Protein Binding (PPB): | 75.69% |
Volume Distribution (VD): | 1.064 | Fu: | 25.35% |
CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.299 |
CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.575 |
CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.035 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.028 |
CYP3A4-inhibitor: | 0.425 | CYP3A4-substrate: | 0.85 |
Clearance (CL): | 4.713 | Half-life (T1/2): | 0.431 |
hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.484 |
Drug-inuced Liver Injury (DILI): | 0.092 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.745 | Maximum Recommended Daily Dose: | 0.934 |
Skin Sensitization: | 0.947 | Carcinogencity: | 0.91 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
Respiratory Toxicity: | 0.94 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003408 | 0.682 | D0K7LU | 0.266 | ||||
ENC003406 | 0.556 | D0C7JF | 0.257 | ||||
ENC003407 | 0.505 | D0G6AB | 0.257 | ||||
ENC003231 | 0.393 | D0P0HT | 0.257 | ||||
ENC002037 | 0.353 | D0D2VS | 0.248 | ||||
ENC003910 | 0.341 | D02JNM | 0.246 | ||||
ENC005189 | 0.333 | D0I5DS | 0.243 | ||||
ENC005317 | 0.333 | D0D2TN | 0.243 | ||||
ENC000932 | 0.328 | D04GJN | 0.243 | ||||
ENC002749 | 0.324 | D0G8BV | 0.241 |