NPs Basic Information
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Name |
1,2-dihydro-acetoxydehydroaustin
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| Molecular Formula | C29H32O11 | |
| IUPAC Name* |
(8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl)acetate
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| SMILES |
C=C1C2(C=CC(=O)OC2(C)C)CC(OC(C)=O)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O
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| InChI |
InChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15-,18?,20?,24+,25?,26+,27?,28+,29-/m0/s1
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| InChIKey |
YQYVCCPRXKJSEE-ZQWLQCJQSA-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 Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| 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 |
NPs Physi-Chem Properties
| Molecular Weight: | 556.56 | ALogp: | 2.0 |
| HBD: | 0 | HBA: | 11 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 140.7 | Aromatic Rings: | 6 |
| Heavy Atoms: | 40 | QED Weighted: | 0.282 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.243 | MDCK Permeability: | 0.00004780 |
| Pgp-inhibitor: | 0.991 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.874 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 60.39% |
| Volume Distribution (VD): | 1.491 | Fu: | 41.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.002 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.756 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.02 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.035 |
| CYP3A4-inhibitor: | 0.593 | CYP3A4-substrate: | 0.928 |
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ADMET: Excretion
| Clearance (CL): | 1.462 | Half-life (T1/2): | 0.008 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.563 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.949 |
| Rat Oral Acute Toxicity: | 0.971 | Maximum Recommended Daily Dose: | 0.12 |
| Skin Sensitization: | 0.016 | Carcinogencity: | 0.974 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.428 |
| Respiratory Toxicity: | 0.713 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
 |
D03ZZK |  |
0.242 | ||||
|
D0H2MO |  |
0.241 | ||||
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D0G7KJ |  |
0.236 | ||||
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D0KR9U |  |
0.233 | ||||
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D0OL7F |  |
0.222 | ||||
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D09SIK |  |
0.214 | ||||
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D08BDT |  |
0.213 | ||||
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D09WYX |  |
0.213 | ||||
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D06XHC |  |
0.205 | ||||
|
D01ZOG |  |
0.201 | ||||