NPs Basic Information
|
Name |
Phomopsterone B
|
| Molecular Formula | C29H42O3 | |
| IUPAC Name* |
(1R,9R,10R,13R,14R)-9,13-dimethyl-14-[(2R,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.01,13.04,9]heptadec-4-ene-3,6,17-trione
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|
| SMILES |
C[C@H](C=C(C)[C@H](C)C(C)C)[C@H]1CCC(=O)[C@@]23[C@@]1(CC[C@@H]2[C@]4(CCC(=O)C=C4C(=O)C3)C)C
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|
| InChI |
InChI=1S/C29H42O3/c1-17(2)20(5)18(3)14-19(4)22-8-9-26(32)29-16-24(31)23-15-21(30)10-12-27(23,6)25(29)11-13-28(22,29)7/h14-15,17,19-20,22,25H,8-13,16H2,1-7H3/t19-,20-,22-,25-,27+,28-,29+/m1/s1
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| InChIKey |
BVMOANOTEXFTJU-TZBVVVHISA-N
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|
| Synonyms |
Phomopsterone B
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|
| CAS | NA | |
| PubChem CID | 139591048 | |
| 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: | 438.6 | ALogp: | 6.0 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 51.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 32 | QED Weighted: | 0.473 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.038 | MDCK Permeability: | 0.00002130 |
| Pgp-inhibitor: | 0.994 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.972 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.025 | Plasma Protein Binding (PPB): | 92.20% |
| Volume Distribution (VD): | 0.908 | Fu: | 1.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.747 |
| CYP2C19-inhibitor: | 0.683 | CYP2C19-substrate: | 0.951 |
| CYP2C9-inhibitor: | 0.597 | CYP2C9-substrate: | 0.174 |
| CYP2D6-inhibitor: | 0.129 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.922 | CYP3A4-substrate: | 0.91 |
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ADMET: Excretion
| Clearance (CL): | 6.446 | Half-life (T1/2): | 0.618 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.358 |
| Drug-inuced Liver Injury (DILI): | 0.178 | AMES Toxicity: | 0.033 |
| Rat Oral Acute Toxicity: | 0.057 | Maximum Recommended Daily Dose: | 0.621 |
| Skin Sensitization: | 0.669 | Carcinogencity: | 0.353 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.196 |
| Respiratory Toxicity: | 0.907 |
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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 | ||
| ENC002480 |  |
0.789 | D04GJN |  |
0.363 | ||
| ENC002481 |  |
0.532 | D0G8BV |  |
0.351 | ||
| ENC004615 |  |
0.487 | D0IX6I |  |
0.342 | ||
| ENC004905 |  |
0.478 | D0X4RS |  |
0.341 | ||
| ENC001861 |  |
0.419 | D0I2SD |  |
0.339 | ||
| ENC004022 |  |
0.419 | D0EP0C |  |
0.336 | ||
| ENC004737 |  |
0.419 | D0Z1XD |  |
0.324 | ||
| ENC004858 |  |
0.415 | D07BSQ |  |
0.316 | ||
| ENC005270 |  |
0.412 | D04ATM |  |
0.314 | ||
| ENC002985 |  |
0.410 | D00AEQ |  |
0.313 | ||