NPs Basic Information
|
Name |
steffimycin C
|
| Molecular Formula | C29H35NO12 | |
| IUPAC Name* |
7-(3-amino-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-4,6,9-trihydroxy-2,8-dimethoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
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|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C(OC1OC(C)C(OC)C(O)C1(N)OC)C(OC)C(C)(O)C3
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| InChI |
InChI=1S/C29H35NO12/c1-11-23(38-4)25(35)29(30,40-6)27(41-11)42-24-17-12(10-28(2,36)26(24)39-5)7-14-19(21(17)33)22(34)18-15(20(14)32)8-13(37-3)9-16(18)31/h7-9,11,23-27,31,33,35-36H,10,30H2,1-6H3
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|
| InChIKey |
VFPGNEAHJKESAV-UHFFFAOYSA-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: | 589.59 | ALogp: | 0.7 |
| HBD: | 5 | HBA: | 13 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 196.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 42 | QED Weighted: | 0.257 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.144 | MDCK Permeability: | 0.00000817 |
| Pgp-inhibitor: | 0.028 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.886 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.159 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 91.77% |
| Volume Distribution (VD): | 0.751 | Fu: | 15.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.178 | CYP1A2-substrate: | 0.979 |
| CYP2C19-inhibitor: | 0.006 | CYP2C19-substrate: | 0.117 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.145 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.196 |
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ADMET: Excretion
| Clearance (CL): | 5.627 | Half-life (T1/2): | 0.181 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.384 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.378 |
| Rat Oral Acute Toxicity: | 0.024 | Maximum Recommended Daily Dose: | 0.148 |
| Skin Sensitization: | 0.712 | Carcinogencity: | 0.037 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.21 |
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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 | ||
| ENC005540 |  |
0.729 | D01XWG |  |
0.350 | ||
| ENC005541 |  |
0.659 | D0C9XJ |  |
0.335 | ||
| ENC001932 |  |
0.650 | D07VLY |  |
0.335 | ||
| ENC003228 |  |
0.525 | D01UBX |  |
0.333 | ||
| ENC005543 |  |
0.524 | D0T8EH |  |
0.322 | ||
| ENC001063 |  |
0.458 | D01XDL |  |
0.319 | ||
| ENC004539 |  |
0.425 | D0T5XN |  |
0.311 | ||
| ENC000966 |  |
0.421 | D07IPB |  |
0.287 | ||
| ENC005542 |  |
0.420 | D0FX2Q |  |
0.255 | ||
| ENC002439 |  |
0.410 | D0Q0PR |  |
0.254 | ||