NPs Basic Information
|
Name |
Phyllocladanol
|
| Molecular Formula | C20H34O | |
| IUPAC Name* |
(1S,9S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
|
|
| SMILES |
C[C@]12CCCC(C1CC[C@]34C2CC[C@H](C3)[C@](C4)(C)O)(C)C
|
|
| InChI |
InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15?,16?,18+,19-,20+/m1/s1
|
|
| InChIKey |
FZSRMADKTOBCNT-WLAIHKBOSA-N
|
|
| Synonyms |
phyllocladanol; phyllocladan-16alpha-ol; ent-16-a-hydroxy-kaurene; Q67880051
|
|
| CAS | NA | |
| PubChem CID | 44237348 | |
| 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: | 290.5 | ALogp: | 5.9 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.627 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.924 | MDCK Permeability: | 0.00001600 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.586 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.32 | Plasma Protein Binding (PPB): | 96.43% |
| Volume Distribution (VD): | 1.501 | Fu: | 3.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.357 |
| CYP2C19-inhibitor: | 0.119 | CYP2C19-substrate: | 0.914 |
| CYP2C9-inhibitor: | 0.215 | CYP2C9-substrate: | 0.548 |
| CYP2D6-inhibitor: | 0.149 | CYP2D6-substrate: | 0.554 |
| CYP3A4-inhibitor: | 0.779 | CYP3A4-substrate: | 0.282 |
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ADMET: Excretion
| Clearance (CL): | 9.692 | Half-life (T1/2): | 0.09 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.541 |
| Drug-inuced Liver Injury (DILI): | 0.061 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.863 |
| Skin Sensitization: | 0.601 | Carcinogencity: | 0.166 |
| Eye Corrosion: | 0.773 | Eye Irritation: | 0.189 |
| Respiratory Toxicity: | 0.947 |
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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 | ||
| ENC003145 |  |
0.629 | D0U3GL |  |
0.337 | ||
| ENC002266 |  |
0.575 | D0Q6NZ |  |
0.319 | ||
| ENC002923 |  |
0.500 | D08QKJ |  |
0.313 | ||
| ENC004227 |  |
0.494 | D0Z1XD |  |
0.308 | ||
| ENC006063 |  |
0.494 | D04DJN |  |
0.300 | ||
| ENC001452 |  |
0.486 | D00VZZ |  |
0.298 | ||
| ENC004411 |  |
0.444 | D0L2LS |  |
0.281 | ||
| ENC003102 |  |
0.443 | D0SC8F |  |
0.269 | ||
| ENC000946 |  |
0.432 | D09NNA |  |
0.262 | ||
| ENC001070 |  |
0.430 | D0I2SD |  |
0.260 | ||