NPs Basic Information
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Name |
xanthoquinodin B9
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| Molecular Formula | C31H24O11 | |
| IUPAC Name* |
methyl5,7,12,20,22-pentahydroxy-24-methyl-9,18,27-trioxo-14-oxaheptacyclo[15.10.2.01,19.03,16.06,15.08,13.021,26]nonacosa-3,5,7,15,19,21(26),22,24,28-nonaene-13-carboxylate
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| SMILES |
COC(=O)C12Oc3c(c(O)cc4c3C3C=CC5(C4)C(=O)c4cc(C)cc(O)c4C(O)=C5C3=O)C(O)=C1C(=O)CCC2O
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| InChI |
InChI=1S/C31H24O11/c1-11-7-14-20(16(33)8-11)25(37)23-24(36)13-5-6-30(23,28(14)39)10-12-9-17(34)21-26(38)22-15(32)3-4-18(35)31(22,29(40)41-2)42-27(21)19(12)13/h5-9,13,18,33-35,37-38H,3-4,10H2,1-2H3/t13-,18-,30-,31+/m0/s1
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| InChIKey |
HVHUQDDJNAABOF-INRCXLCWSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 572.52 | ALogp: | 2.6 |
| HBD: | 5 | HBA: | 11 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 187.9 | Aromatic Rings: | 8 |
| Heavy Atoms: | 42 | QED Weighted: | 0.249 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.659 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.28 | Pgp-substrate: | 0.603 |
| Human Intestinal Absorption (HIA): | 0.835 | 20% Bioavailability (F20%): | 0.977 |
| 30% Bioavailability (F30%): | 0.916 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 90.95% |
| Volume Distribution (VD): | 0.505 | Fu: | 3.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.08 | CYP1A2-substrate: | 0.757 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.198 | CYP2C9-substrate: | 0.246 |
| CYP2D6-inhibitor: | 0.175 | CYP2D6-substrate: | 0.155 |
| CYP3A4-inhibitor: | 0.803 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 0.821 | Half-life (T1/2): | 0.015 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.92 | AMES Toxicity: | 0.219 |
| Rat Oral Acute Toxicity: | 0.916 | Maximum Recommended Daily Dose: | 0.912 |
| Skin Sensitization: | 0.08 | Carcinogencity: | 0.046 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.004 |
| Respiratory Toxicity: | 0.153 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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