Nanafrocin
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Basic Info
| Common Name | Nanafrocin(F05651) |
| 2D Structure | |
| FRCD ID | F05651 |
| CAS Number | 52934-83-5 |
| PubChem CID | 442757 |
| Formula | C16H14O6 |
| IUPAC Name | 2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid |
| InChI Key | ZCJHPTKRISJQTN-JGVFFNPUSA-N |
| InChI | InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/t7-,8+/m0/s1 |
| Canonical SMILES | CC1C2=C(CC(O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Isomeric SMILES | C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O |
| Synonyms |
Nanaomycin A
Nanafrocin
Rosanomycin A
Nanafrocine
Nanafrocinum
52934-83-5
Nanomycin A
UNII-8XBV72641V
CHEBI:48202
(1S,3R)-Nanaomycin A
|
| Classifies |
Predicted: Fungal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Phenylpropanoids and polyketides |
| Class | Isochromanequinones |
| Subclass | Benzoisochromanequinones |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzoisochromanequinones |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzoisochromanequinone - Naphthopyranone - Naphthopyran - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Vinylogous acid - Ketone - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 302.282 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 563 |
| Monoisotopic Mass | 302.079 |
| Exact Mass | 302.079 |
| XLogP | 1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7219 |
| Human Intestinal Absorption | HIA+ | 0.8431 |
| Caco-2 Permeability | Caco2+ | 0.6655 |
| P-glycoprotein Substrate | Substrate | 0.7547 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8793 |
| Non-inhibitor | 0.8898 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8696 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7881 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7661 |
| CYP450 2D6 Substrate | Non-substrate | 0.8334 |
| CYP450 3A4 Substrate | Non-substrate | 0.5054 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7005 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.7546 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7884 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7369 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6057 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5530 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8579 |
| Non-inhibitor | 0.8679 | |
| AMES Toxicity | Non AMES toxic | 0.6476 |
| Carcinogens | Non-carcinogens | 0.9536 |
| Fish Toxicity | High FHMT | 0.9456 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9767 |
| Honey Bee Toxicity | High HBT | 0.7159 |
| Biodegradation | Not ready biodegradable | 0.7040 |
| Acute Oral Toxicity | I | 0.4165 |
| Carcinogenicity (Three-class) | Danger | 0.4524 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6950 | LogS |
| Caco-2 Permeability | 0.4933 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.5183 | LD50, mol/kg |
| Fish Toxicity | 0.1177 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8459 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.03ppm | |||
| Cattle,Edible Offal | Japan | 0.03ppm | |||
| Cattle,Kidney | Japan | 0.03ppm | |||
| Cattle,Liver | Japan | 0.03ppm | |||
| Cattle,Fat | Japan | 0.03ppm | |||
| Cattle,Muscle | Japan | 0.03ppm |