NPs Basic Information
|
Name |
stachybotrylactam acetate
|
| Molecular Formula | C23H31NO4 | |
| IUPAC Name* |
3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
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| SMILES |
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CNC3=O
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| InChI |
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)/t12-,17-,18+,22-,23+/m0/s1
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| InChIKey |
ZSVLMDBFFSSVAK-KIPYWULKSA-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: | 385.5 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 28 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.846 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.87 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.192 |
| 30% Bioavailability (F30%): | 0.031 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 97.61% |
| Volume Distribution (VD): | 1.896 | Fu: | 3.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.198 | CYP1A2-substrate: | 0.814 |
| CYP2C19-inhibitor: | 0.083 | CYP2C19-substrate: | 0.431 |
| CYP2C9-inhibitor: | 0.393 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.699 | CYP2D6-substrate: | 0.676 |
| CYP3A4-inhibitor: | 0.244 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 16.587 | Half-life (T1/2): | 0.2 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.025 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.774 | Maximum Recommended Daily Dose: | 0.91 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.229 |
| Respiratory Toxicity: | 0.929 |
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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 | ||
| ENC002673 |  |
1.000 | D0L2LS |  |
0.279 | ||
| ENC003020 |  |
1.000 | D0Z1XD |  |
0.278 | ||
| ENC003014 |  |
0.826 | D0Q6NZ |  |
0.277 | ||
| ENC002996 |  |
0.812 | D03XOC |  |
0.274 | ||
| ENC002995 |  |
0.812 | D0U3GL |  |
0.266 | ||
| ENC003789 |  |
0.812 | D0I2SD |  |
0.261 | ||
| ENC001975 |  |
0.773 | D04GJN |  |
0.261 | ||
| ENC003009 |  |
0.773 | D08QKJ |  |
0.261 | ||
| ENC003017 |  |
0.773 | D04VIS |  |
0.250 | ||
| ENC003552 |  |
0.753 | D06XMU |  |
0.248 | ||