NPs Basic Information
|
Name |
(1R,2S,5Z,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
|
| Molecular Formula | C20H34O2 | |
| IUPAC Name* |
(1R,2S,5Z,9E,12S)-1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-ol
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|
| SMILES |
C/C/1=C/CC/C(=C/C[C@@]2(CC[C@@](O2)([C@H](CC1)O)C)C(C)C)/C
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|
| InChI |
InChI=1S/C20H34O2/c1-15(2)20-12-11-17(4)8-6-7-16(3)9-10-18(21)19(5,22-20)13-14-20/h7,11,15,18,21H,6,8-10,12-14H2,1-5H3/b16-7-,17-11+/t18-,19+,20+/m0/s1
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|
| InChIKey |
SSBZLMMXFQMHDP-LRQRMEBUSA-N
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|
| Synonyms |
Incensole; 22419-74-5
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|
| CAS | NA | |
| PubChem CID | 134820572 | |
| 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: | 306.5 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.651 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00002430 |
| Pgp-inhibitor: | 0.659 | Pgp-substrate: | 0.055 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.946 |
| 30% Bioavailability (F30%): | 0.373 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.401 | Plasma Protein Binding (PPB): | 96.42% |
| Volume Distribution (VD): | 1.701 | Fu: | 1.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.264 |
| CYP2C19-inhibitor: | 0.096 | CYP2C19-substrate: | 0.911 |
| CYP2C9-inhibitor: | 0.174 | CYP2C9-substrate: | 0.225 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.532 |
| CYP3A4-inhibitor: | 0.578 | CYP3A4-substrate: | 0.307 |
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ADMET: Excretion
| Clearance (CL): | 10.886 | Half-life (T1/2): | 0.584 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.489 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.917 |
| Skin Sensitization: | 0.927 | Carcinogencity: | 0.279 |
| Eye Corrosion: | 0.09 | Eye Irritation: | 0.53 |
| Respiratory Toxicity: | 0.468 |
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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 | ||
| ENC003463 |  |
0.420 | D06XMU |  |
0.253 | ||
| ENC001809 |  |
0.420 | D0L2LS |  |
0.250 | ||
| ENC002974 |  |
0.408 | D01CKY |  |
0.240 | ||
| ENC003560 |  |
0.408 | D04ATM |  |
0.240 | ||
| ENC004376 |  |
0.408 | D0K0EK |  |
0.240 | ||
| ENC001882 |  |
0.408 | D0Z1XD |  |
0.235 | ||
| ENC002652 |  |
0.403 | D02CNR |  |
0.234 | ||
| ENC003268 |  |
0.400 | D0Y7LD |  |
0.233 | ||
| ENC004109 |  |
0.396 | D04GJN |  |
0.231 | ||
| ENC005685 |  |
0.396 | D06JPB |  |
0.228 | ||