NPs Basic Information
|
Name |
Squamulosone
|
| Molecular Formula | C15H22O | |
| IUPAC Name* |
(1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one
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|
| SMILES |
C[C@@H]1CCC2=C(C(=O)C[C@@H]3[C@H]([C@H]12)C3(C)C)C
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|
| InChI |
InChI=1S/C15H22O/c1-8-5-6-10-9(2)12(16)7-11-14(13(8)10)15(11,3)4/h8,11,13-14H,5-7H2,1-4H3/t8-,11-,13-,14-/m1/s1
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|
| InChIKey |
FUIPJCVSKAWFTI-KLPZLMTLSA-N
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|
| Synonyms |
Squamulosone; 34413-94-0; (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-2,5,6,7,7a,7b-hexahydro-1aH-cyclopropa[e]azulen-3-one; AC1LCS8N; Aromadendr-1(10)-en-9-one; DTXSID90348367
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|
| CAS | 34413-94-0 | |
| PubChem CID | 636442 | |
| 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: | 218.33 | ALogp: | 3.1 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.708 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.75 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.865 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.072 | Plasma Protein Binding (PPB): | 94.88% |
| Volume Distribution (VD): | 0.735 | Fu: | 4.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.358 | CYP1A2-substrate: | 0.484 |
| CYP2C19-inhibitor: | 0.698 | CYP2C19-substrate: | 0.899 |
| CYP2C9-inhibitor: | 0.606 | CYP2C9-substrate: | 0.132 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.179 |
| CYP3A4-inhibitor: | 0.384 | CYP3A4-substrate: | 0.617 |
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ADMET: Excretion
| Clearance (CL): | 13.084 | Half-life (T1/2): | 0.393 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.46 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.18 | Maximum Recommended Daily Dose: | 0.303 |
| Skin Sensitization: | 0.153 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.117 | Eye Irritation: | 0.488 |
| Respiratory Toxicity: | 0.93 |
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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 | ||
| ENC001321 |  |
0.400 | D0W3OS |  |
0.274 | ||
| ENC002340 |  |
0.377 | D0G8BV |  |
0.274 | ||
| ENC002225 |  |
0.365 | D0H1QY |  |
0.263 | ||
| ENC002941 |  |
0.364 | D04SFH |  |
0.261 | ||
| ENC003248 |  |
0.364 | D0K7LU |  |
0.260 | ||
| ENC003084 |  |
0.355 | D0D2TN |  |
0.247 | ||
| ENC003151 |  |
0.343 | D04GJN |  |
0.247 | ||
| ENC003682 |  |
0.343 | D0I2SD |  |
0.247 | ||
| ENC005928 |  |
0.333 | D0K0EK |  |
0.244 | ||
| ENC002919 |  |
0.324 | D0Q6NZ |  |
0.239 | ||