NPs Basic Information
|
Name |
Botryoanhydride
|
| Molecular Formula | C18H22O7 | |
| IUPAC Name* |
(1S,2R,3S,5R,9R,10R,11R)-2-hydroxy-3-methyl-10-propyl-7,13-dioxatetracyclo[7.5.2.01,11.05,9]hexadecane-6,8,12,14-tetrone
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| SMILES |
CCC[C@@H]1[C@H]2C(=O)OC(=O)[C@@]23CC[C@]14[C@@H](C[C@@H]([C@H]3O)C)C(=O)OC4=O
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| InChI |
InChI=1S/C18H22O7/c1-3-4-9-11-14(21)25-16(23)18(11)6-5-17(9)10(7-8(2)12(18)19)13(20)24-15(17)22/h8-12,19H,3-7H2,1-2H3/t8-,9+,10-,11-,12+,17+,18-/m0/s1
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| InChIKey |
FQGPVVLWZKYVBX-CVOXQCQQSA-N
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| Synonyms |
Botryoanhydride
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|
| CAS | NA | |
| PubChem CID | 139591694 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 350.4 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.292 | MDCK Permeability: | 0.00009860 |
| Pgp-inhibitor: | 0.993 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.945 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.921 | Plasma Protein Binding (PPB): | 40.56% |
| Volume Distribution (VD): | 0.409 | Fu: | 59.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.186 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.641 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.113 | CYP3A4-substrate: | 0.126 |
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ADMET: Excretion
| Clearance (CL): | 6.186 | Half-life (T1/2): | 0.368 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.11 |
| Skin Sensitization: | 0.968 | Carcinogencity: | 0.321 |
| Eye Corrosion: | 0.984 | Eye Irritation: | 0.876 |
| Respiratory Toxicity: | 0.447 |
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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 | ||
| ENC004709 |  |
0.252 | D04QNO |  |
0.222 | ||
| ENC003795 |  |
0.248 | D0Y7IU |  |
0.222 | ||
| ENC003323 |  |
0.243 | D0G6AB |  |
0.215 | ||
| ENC004515 |  |
0.240 | D0K7LU |  |
0.206 | ||
| ENC004516 |  |
0.240 | D0I5DS |  |
0.205 | ||
| ENC005192 |  |
0.238 | D0S3WH |  |
0.204 | ||
| ENC001986 |  |
0.237 | D0KR9U |  |
0.203 | ||
| ENC004412 |  |
0.233 | D0W2EK |  |
0.200 | ||
| ENC002054 |  |
0.231 | D0IX6I |  |
0.198 | ||
| ENC002835 |  |
0.231 | D0X4RS |  |
0.195 | ||