NPs Basic Information
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Name |
Actinoallolide C
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| Molecular Formula | C32H50O7 | |
| IUPAC Name* |
(5R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione
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| SMILES |
CCC1=C2CC(=O)O[C@H](CC=C(CC(C1=O)(O2)C)C)[C@H](C)[C@@H]([C@H](C)CC(=C[C@H](C)[C@H]([C@H](C)C(=O)CC)O)C)O
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| InChI |
InChI=1S/C32H50O7/c1-10-24-27-16-28(34)38-26(13-12-18(3)17-32(9,39-27)31(24)37)23(8)30(36)21(6)15-19(4)14-20(5)29(35)22(7)25(33)11-2/h12,14,20-23,26,29-30,35-36H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,26+,29+,30+,32?/m0/s1
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| InChIKey |
JJBKBNZVPPRXII-KJKTYCSFSA-N
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| Synonyms |
Actinoallolide C
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|
| CAS | NA | |
| PubChem CID | 156580496 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 546.7 | ALogp: | 5.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 39 | QED Weighted: | 0.249 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.763 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.996 | Pgp-substrate: | 0.944 |
| Human Intestinal Absorption (HIA): | 0.126 | 20% Bioavailability (F20%): | 0.334 |
| 30% Bioavailability (F30%): | 0.875 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 88.25% |
| Volume Distribution (VD): | 1.304 | Fu: | 5.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.077 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.702 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.053 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.035 |
| CYP3A4-inhibitor: | 0.835 | CYP3A4-substrate: | 0.636 |
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ADMET: Excretion
| Clearance (CL): | 7.84 | Half-life (T1/2): | 0.409 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.973 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.634 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.104 | Carcinogencity: | 0.141 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.089 |
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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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