NPs Basic Information
|
Name |
Integracide I
|
| Molecular Formula | C32H50O5 | |
| IUPAC Name* |
[(2R,3R,5R,10S,11S,12S,13R,17R)-2,3,11-trihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-12-yl] acetate
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| SMILES |
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@@H]([C@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)O)C)O)OC(=O)C)C
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| InChI |
InChI=1S/C32H50O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,27-29,34-36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,27+,28+,29-,31+,32-/m1/s1
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| InChIKey |
VCOKSAAKIDFNQE-MUSHREFUSA-N
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| Synonyms |
Integracide I
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|
| CAS | NA | |
| PubChem CID | 134692984 | |
| 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: | 514.7 | ALogp: | 5.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 37 | QED Weighted: | 0.305 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.015 | MDCK Permeability: | 0.00001990 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.467 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.206 |
| 30% Bioavailability (F30%): | 0.137 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 94.34% |
| Volume Distribution (VD): | 1.367 | Fu: | 3.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.23 |
| CYP2D6-inhibitor: | 0.048 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.628 | CYP3A4-substrate: | 0.685 |
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ADMET: Excretion
| Clearance (CL): | 3.634 | Half-life (T1/2): | 0.135 |
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ADMET: Toxicity
| hERG Blockers: | 0.498 | Human Hepatotoxicity (H-HT): | 0.272 |
| Drug-inuced Liver Injury (DILI): | 0.171 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.225 | Maximum Recommended Daily Dose: | 0.891 |
| Skin Sensitization: | 0.231 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.972 |
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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 | ||
 |
D0X7XG |  |
0.288 | ||||
|
D0H2MO |  |
0.278 | ||||
|
D0OR2L |  |
0.273 | ||||
|
D03ZTE |  |
0.268 | ||||
|
D0G3SH |  |
0.268 | ||||
|
D0Y7LD |  |
0.266 | ||||
|
D0M4WA |  |
0.259 | ||||
|
D08SVH |  |
0.250 | ||||
|
D0E9KA |  |
0.241 | ||||
|
D09WYX |  |
0.240 | ||||