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Name |
decaturin D
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Molecular Formula | C30H35NO4 | |
IUPAC Name* |
(2S,4'aR,4'bR,8'aR,10'aR)-1',1',4'a,7',8'a-pentamethyl-6-pyridin-3-ylspiro[3H-furo[3,2-c]pyran-2,8'-4,4b,5,9,10,10a-hexahydro-3H-phenanthrene]-2',4-dione
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SMILES |
CC1=CC[C@@H]2[C@]3(CCC(=O)C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C=C(OC5=O)C6=CN=CC=C6)C)(C)C)C
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InChI |
InChI=1S/C30H35NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-24H,9-13,16H2,1-5H3/t23-,24+,28-,29+,30-/m0/s1
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InChIKey |
AHYSWFBBMLPXFU-XBRQCBKPSA-N
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Synonyms |
decaturin D; CHEMBL479323
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CAS | NA | |
PubChem CID | 11178957 | |
ChEMBL ID | CHEMBL479323 |
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: | 473.6 | ALogp: | 4.8 |
HBD: | 0 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 65.5 | Aromatic Rings: | 6 |
Heavy Atoms: | 35 | QED Weighted: | 0.463 |
Caco-2 Permeability: | -5.077 | MDCK Permeability: | 0.00003770 |
Pgp-inhibitor: | 0.967 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.116 |
30% Bioavailability (F30%): | 0.983 |
Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 95.34% |
Volume Distribution (VD): | 1.92 | Fu: | 4.23% |
CYP1A2-inhibitor: | 0.215 | CYP1A2-substrate: | 0.678 |
CYP2C19-inhibitor: | 0.724 | CYP2C19-substrate: | 0.825 |
CYP2C9-inhibitor: | 0.855 | CYP2C9-substrate: | 0.866 |
CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.849 |
CYP3A4-inhibitor: | 0.932 | CYP3A4-substrate: | 0.389 |
Clearance (CL): | 6.689 | Half-life (T1/2): | 0.507 |
hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.439 |
Drug-inuced Liver Injury (DILI): | 0.65 | AMES Toxicity: | 0.005 |
Rat Oral Acute Toxicity: | 0.151 | Maximum Recommended Daily Dose: | 0.893 |
Skin Sensitization: | 0.158 | Carcinogencity: | 0.035 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.016 |
Respiratory Toxicity: | 0.829 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003422 | 0.798 | D06CNP | 0.302 | ||||
ENC003423 | 0.719 | D02STN | 0.301 | ||||
ENC002412 | 0.695 | D04GJN | 0.239 | ||||
ENC002102 | 0.616 | D0N0RU | 0.226 | ||||
ENC003130 | 0.558 | D0V4WD | 0.222 | ||||
ENC005020 | 0.545 | D0Q4SD | 0.221 | ||||
ENC002080 | 0.542 | D0C7JF | 0.221 | ||||
ENC002192 | 0.532 | D0EP0C | 0.218 | ||||
ENC002410 | 0.519 | D09IPV | 0.216 | ||||
ENC002411 | 0.500 | D0Z4ZT | 0.215 |