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Name |
heraclemycin B
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Molecular Formula | C22H20O5 | |
IUPAC Name* |
1,8-dihydroxy-3-methyl-2-(2-methylhex-4-enoyl)anthracene-9,10-dione
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SMILES |
CC=CCC(C)C(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
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InChI |
InChI=1S/C22H20O5/c1-4-5-7-11(2)19(24)16-12(3)10-14-18(21(16)26)22(27)17-13(20(14)25)8-6-9-15(17)23/h4-6,8-11,23,26H,7H2,1-3H3/b5-4+
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InChIKey |
HRFVSTUMMIQWOA-SNAWJCMRSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 364.4 | ALogp: | 4.0 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 91.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 27 | QED Weighted: | 0.521 |
Caco-2 Permeability: | -4.934 | MDCK Permeability: | 0.00001670 |
Pgp-inhibitor: | 0.16 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.335 |
Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 100.29% |
Volume Distribution (VD): | 0.379 | Fu: | 0.62% |
CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.322 |
CYP2C19-inhibitor: | 0.59 | CYP2C19-substrate: | 0.062 |
CYP2C9-inhibitor: | 0.79 | CYP2C9-substrate: | 0.473 |
CYP2D6-inhibitor: | 0.564 | CYP2D6-substrate: | 0.206 |
CYP3A4-inhibitor: | 0.565 | CYP3A4-substrate: | 0.139 |
Clearance (CL): | 4.77 | Half-life (T1/2): | 0.017 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.045 |
Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.878 |
Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.831 |
Skin Sensitization: | 0.171 | Carcinogencity: | 0.964 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.923 |
Respiratory Toxicity: | 0.064 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005572 | 0.759 | D0N1FS | 0.364 | ||||
ENC005570 | 0.611 | D0H1AR | 0.298 | ||||
ENC001964 | 0.550 | D01XWG | 0.294 | ||||
ENC001989 | 0.535 | D07VLY | 0.288 | ||||
ENC000337 | 0.524 | D0C9XJ | 0.288 | ||||
ENC001111 | 0.516 | D01XDL | 0.286 | ||||
ENC000935 | 0.506 | D01UBX | 0.282 | ||||
ENC005279 | 0.505 | D0S0LZ | 0.276 | ||||
ENC005280 | 0.505 | D08NQZ | 0.276 | ||||
ENC005571 | 0.485 | D0T5XN | 0.274 |