NPs Basic Information
|
Name |
12- Oleanen- 3-yl acetate
|
| Molecular Formula | C31H49O3+ | |
| IUPAC Name* |
(4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-ylidene)-carboxyoxidanium
|
|
| SMILES |
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=[O+]C(=O)O)C(C)(C)C5CCC43C)C2C1
|
|
| InChI |
InChI=1S/C31H48O3/c1-26(2)15-16-28(5)17-18-30(7)20(21(28)19-26)9-10-23-29(6)13-12-24(34-25(32)33)27(3,4)22(29)11-14-31(23,30)8/h9,21-23H,10-19H2,1-8H3/p+1
|
|
| InChIKey |
FPNYTMLSMQLOQN-UHFFFAOYSA-O
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|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 469.73 | ALogp: | 8.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 48.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 34 | QED Weighted: | 0.26 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.171 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.069 | 20% Bioavailability (F20%): | 0.022 |
| 30% Bioavailability (F30%): | 0.885 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.967 | Plasma Protein Binding (PPB): | 99.18% |
| Volume Distribution (VD): | 0.777 | Fu: | 2.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.432 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.964 |
| CYP2C9-inhibitor: | 0.08 | CYP2C9-substrate: | 0.803 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.506 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.345 |
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ADMET: Excretion
| Clearance (CL): | 8.191 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.68 |
| Skin Sensitization: | 0.023 | Carcinogencity: | 0.059 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.061 |
| Respiratory Toxicity: | 0.968 |
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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 | ||
| ENC001394 |  |
0.521 | D03MTN |  |
0.337 | ||
| ENC003286 |  |
0.422 | D0I2SD |  |
0.270 | ||
| ENC004077 |  |
0.399 | D0Z1XD |  |
0.264 | ||
| ENC001833 |  |
0.373 | D0L2LS |  |
0.256 | ||
| ENC005527 |  |
0.349 | D0P2IT |  |
0.252 | ||
| ENC002033 |  |
0.331 | D04GJN |  |
0.250 | ||
| ENC005285 |  |
0.317 | D06IIB |  |
0.248 | ||
| ENC004411 |  |
0.313 | D0EP0C |  |
0.245 | ||
| ENC002608 |  |
0.304 | D0R7JT |  |
0.241 | ||
| ENC004409 |  |
0.302 | D0Q4SD |  |
0.239 | ||