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Name |
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
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Molecular Formula | C13H18O4 | |
IUPAC Name* |
6-hexyl-3-methylidene-6,6a-dihydro-3aH-furo[3,4-b]furan-2,4-dione
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SMILES |
CCCCCCC1C2C(C(=C)C(=O)O2)C(=O)O1
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InChI |
InChI=1S/C13H18O4/c1-3-4-5-6-7-9-11-10(13(15)16-9)8(2)12(14)17-11/h9-11H,2-7H2,1H3
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InChIKey |
AENZSPQGLJVLND-UHFFFAOYSA-N
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Synonyms |
Sporothriolide; BS-1602
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CAS | NA | |
PubChem CID | 21125957 | |
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: | 238.28 | ALogp: | 3.1 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.6 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.42 |
Caco-2 Permeability: | -4.733 | MDCK Permeability: | 0.00002030 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.011 |
Blood-Brain-Barrier Penetration (BBB): | 0.069 | Plasma Protein Binding (PPB): | 97.54% |
Volume Distribution (VD): | 1.014 | Fu: | 4.41% |
CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.553 |
CYP2C19-inhibitor: | 0.053 | CYP2C19-substrate: | 0.144 |
CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.76 |
CYP2D6-inhibitor: | 0.181 | CYP2D6-substrate: | 0.391 |
CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.057 |
Clearance (CL): | 9.643 | Half-life (T1/2): | 0.622 |
hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.748 |
Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.048 |
Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.026 |
Skin Sensitization: | 0.775 | Carcinogencity: | 0.573 |
Eye Corrosion: | 0.03 | Eye Irritation: | 0.401 |
Respiratory Toxicity: | 0.635 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003631 | 0.639 | D0I4DQ | 0.247 | ||||
ENC003844 | 0.388 | D03ZJE | 0.247 | ||||
ENC004060 | 0.388 | D0A2AJ | 0.244 | ||||
ENC003233 | 0.377 | D00CTS | 0.235 | ||||
ENC002066 | 0.347 | D0XN8C | 0.233 | ||||
ENC004061 | 0.339 | D0T9TJ | 0.229 | ||||
ENC005831 | 0.338 | D0O3AB | 0.225 | ||||
ENC004678 | 0.328 | D00HCQ | 0.223 | ||||
ENC002006 | 0.325 | D0L7AS | 0.222 | ||||
ENC005454 | 0.315 | D09ANG | 0.222 |