NPs Basic Information
|
Name |
Incarxanthone D
|
| Molecular Formula | C14H11NO6 | |
| IUPAC Name* |
(1R,13R,16R)-1,5,16-trihydroxy-10-oxa-14-azatetracyclo[11.2.1.02,11.04,9]hexadeca-2(11),4,6,8-tetraene-3,15-dione
|
|
| SMILES |
C1[C@@H]2[C@H]([C@](C3=C1OC4=CC=CC(=C4C3=O)O)(C(=O)N2)O)O
|
|
| InChI |
InChI=1S/C14H11NO6/c16-6-2-1-3-7-9(6)11(17)10-8(21-7)4-5-12(18)14(10,20)13(19)15-5/h1-3,5,12,16,18,20H,4H2,(H,15,19)/t5-,12-,14-/m1/s1
|
|
| InChIKey |
QPCOTBRTYCZCGH-DKEGVVEDSA-N
|
|
| Synonyms |
Incarxanthone D; CHEMBL4788152
|
|
| CAS | NA | |
| PubChem CID | 156580926 | |
| ChEMBL ID | CHEMBL4788152 |
*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: | 289.24 | ALogp: | -0.5 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 116.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 21 | QED Weighted: | 0.523 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.536 | MDCK Permeability: | 0.00000380 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.952 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.281 | Plasma Protein Binding (PPB): | 68.00% |
| Volume Distribution (VD): | 1.325 | Fu: | 44.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.086 | CYP1A2-substrate: | 0.165 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.195 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.564 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.091 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 1.3 | Half-life (T1/2): | 0.605 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.624 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.806 |
| Rat Oral Acute Toxicity: | 0.2 | Maximum Recommended Daily Dose: | 0.229 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.108 |
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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 | ||
| ENC004285 |  |
0.579 | D0K8KX |  |
0.269 | ||
| ENC004284 |  |
0.557 | D0H1AR |  |
0.268 | ||
| ENC002954 |  |
0.557 | D0S0LZ |  |
0.268 | ||
| ENC002671 |  |
0.493 | D08NQZ |  |
0.268 | ||
| ENC004286 |  |
0.481 | D0J2NK |  |
0.263 | ||
| ENC004138 |  |
0.463 | D04AIT |  |
0.247 | ||
| ENC004884 |  |
0.457 | D07MGA |  |
0.240 | ||
| ENC002349 |  |
0.457 | D02NSF |  |
0.237 | ||
| ENC004823 |  |
0.433 | D0R9WP |  |
0.235 | ||
| ENC004887 |  |
0.385 | D0R6RC |  |
0.231 | ||