NPs Basic Information
|
Name |
Septoreremophilane H
|
| Molecular Formula | C16H22O4 | |
| IUPAC Name* |
methyl2-(6-hydroxy-8,8a-dimethyl-3-oxo-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-2-enoate
|
|
| SMILES |
C=C(C(=O)OC)C1CC2(C)C(=CC1=O)CC(O)CC2C
|
|
| InChI |
InChI=1S/C16H22O4/c1-9-5-12(17)6-11-7-14(18)13(8-16(9,11)3)10(2)15(19)20-4/h7,9,12-13,17H,2,5-6,8H2,1,3-4H3/t9-,12+,13-,16+/m0/s1
|
|
| InChIKey |
ZGMQOKZQKRQIOV-IRLPFQOPSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 278.35 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.541 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.062 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.655 | Plasma Protein Binding (PPB): | 74.38% |
| Volume Distribution (VD): | 0.457 | Fu: | 28.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.106 | CYP1A2-substrate: | 0.856 |
| CYP2C19-inhibitor: | 0.691 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.275 | CYP2C9-substrate: | 0.154 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.147 |
| CYP3A4-inhibitor: | 0.446 | CYP3A4-substrate: | 0.545 |
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ADMET: Excretion
| Clearance (CL): | 10.204 | Half-life (T1/2): | 0.538 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.11 |
| Drug-inuced Liver Injury (DILI): | 0.285 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.819 | Maximum Recommended Daily Dose: | 0.265 |
| Skin Sensitization: | 0.268 | Carcinogencity: | 0.871 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.047 |
| 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 | ||
| ENC001526 |  |
0.463 | D0F1EX |  |
0.280 | ||
| ENC005064 |  |
0.423 | D04SFH |  |
0.274 | ||
| ENC005063 |  |
0.403 | D0D2TN |  |
0.273 | ||
| ENC002230 |  |
0.402 | D0FL5V |  |
0.267 | ||
| ENC004799 |  |
0.318 | D0CW1P |  |
0.267 | ||
| ENC004127 |  |
0.309 | D03HYX |  |
0.267 | ||
| ENC001043 |  |
0.309 | D07DVK |  |
0.267 | ||
| ENC005062 |  |
0.303 | D0IT2G |  |
0.267 | ||
| ENC000949 |  |
0.297 | D0CZ1Q |  |
0.260 | ||
| ENC004782 |  |
0.291 | D03IKT |  |
0.255 | ||