NPs Basic Information
|
Name |
(1S,2R,3aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
|
| Molecular Formula | C15H26O2 | |
| IUPAC Name* |
(1S,2R,3aR)-3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
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|
| SMILES |
CC1=CC[C@@]2(C[C@H]([C@@](C2CC1)(C(C)C)O)O)C
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|
| InChI |
InChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3/t12?,13-,14-,15+/m1/s1
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|
| InChIKey |
WBVHJGBFCZGJRZ-NUDNTCICSA-N
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|
| Synonyms |
Caf-603; CAF603
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|
| CAS | NA | |
| PubChem CID | 102427588 | |
| 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: | 238.37 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.493 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.858 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.613 | Plasma Protein Binding (PPB): | 94.05% |
| Volume Distribution (VD): | 1.495 | Fu: | 5.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.127 | CYP1A2-substrate: | 0.152 |
| CYP2C19-inhibitor: | 0.087 | CYP2C19-substrate: | 0.842 |
| CYP2C9-inhibitor: | 0.106 | CYP2C9-substrate: | 0.598 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.146 | CYP3A4-substrate: | 0.23 |
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ADMET: Excretion
| Clearance (CL): | 8.424 | Half-life (T1/2): | 0.137 |
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ADMET: Toxicity
| hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.749 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.267 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.144 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.283 |
| Respiratory Toxicity: | 0.822 |
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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 | ||
| ENC005118 |  |
0.722 | D01CKY |  |
0.253 | ||
| ENC004313 |  |
0.696 | D0L2LS |  |
0.250 | ||
| ENC004225 |  |
0.643 | D04CSZ |  |
0.233 | ||
| ENC005115 |  |
0.614 | D0P0HT |  |
0.232 | ||
| ENC004312 |  |
0.614 | D03HYX |  |
0.224 | ||
| ENC004224 |  |
0.586 | D0FL5V |  |
0.224 | ||
| ENC005116 |  |
0.559 | D07DVK |  |
0.224 | ||
| ENC005117 |  |
0.552 | D0IT2G |  |
0.224 | ||
| ENC002415 |  |
0.525 | D0CW1P |  |
0.224 | ||
| ENC001077 |  |
0.443 | D07QKN |  |
0.222 | ||