NPs Basic Information
|
Name |
3b-hydroxy-4b-desoxypaxilline
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| Molecular Formula | C28H37NO2 | |
| IUPAC Name* |
7-(2-hydroxypropan-2-yl)-1,2-dimethyl-22-azahexacyclo[12.10.0.02,11.05,10.016,23.017,21]tetracosa-9,16(23),17,19,21-pentaen-8-ol
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| SMILES |
CC(C)(O)C1CC2CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1O
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| InChI |
InChI=1S/C28H37NO2/c1-26(2,31)22-13-16-11-12-27(3)21(19(16)15-24(22)30)10-9-17-14-20-18-7-5-6-8-23(18)29-25(20)28(17,27)4/h5-8,15-17,21-22,24,29-31H,9-14H2,1-4H3/t16-,17+,21+,22+,24-,27+,28-/m1/s1
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| InChIKey |
MNKIEVSGOFWDIK-FICGGCHZSA-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: | 419.61 | ALogp: | 5.5 |
| HBD: | 3 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 56.2 | Aromatic Rings: | 6 |
| Heavy Atoms: | 31 | QED Weighted: | 0.519 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.811 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.245 |
| 30% Bioavailability (F30%): | 0.055 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.852 | Plasma Protein Binding (PPB): | 97.36% |
| Volume Distribution (VD): | 2.164 | Fu: | 1.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.115 | CYP1A2-substrate: | 0.792 |
| CYP2C19-inhibitor: | 0.274 | CYP2C19-substrate: | 0.853 |
| CYP2C9-inhibitor: | 0.344 | CYP2C9-substrate: | 0.93 |
| CYP2D6-inhibitor: | 0.517 | CYP2D6-substrate: | 0.878 |
| CYP3A4-inhibitor: | 0.659 | CYP3A4-substrate: | 0.766 |
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ADMET: Excretion
| Clearance (CL): | 7.455 | Half-life (T1/2): | 0.023 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.427 | Maximum Recommended Daily Dose: | 0.818 |
| Skin Sensitization: | 0.027 | Carcinogencity: | 0.146 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
| ENC005989 |  |
0.776 | D0H4JM |  |
0.328 | ||
| ENC003172 |  |
0.776 | D01JGV |  |
0.286 | ||
| ENC002951 |  |
0.703 | D0U7GP |  |
0.286 | ||
| ENC002279 |  |
0.673 | D0K0KH |  |
0.254 | ||
| ENC005405 |  |
0.655 | D08QKJ |  |
0.250 | ||
| ENC004710 |  |
0.630 | D02STN |  |
0.246 | ||
| ENC003933 |  |
0.602 | D00YLW |  |
0.246 | ||
| ENC005990 |  |
0.600 | D0Q6NZ |  |
0.244 | ||
| ENC000857 |  |
0.582 | D05BTM |  |
0.243 | ||
| ENC002707 |  |
0.573 | D0T2PL |  |
0.243 | ||