Mycangimycin

Details

• Internal ID: 06d3ddb8-b6f6-4373-8719-fc585a964476
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: 2-[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaenyl]dioxolan-3-yl]acetic acid
• SMILES (Canonical): C=CC=CC=CC=CC=CC=CC=CCC1CC(OO1)CC(=O)O
• SMILES (Isomeric): C=C/C=C/C=C\C=C\C=C\C=C/C=C\C[C@H]1C[C@H](OO1)CC(=O)O
• InChI: InChI=1S/C20H24O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-19(24-23-18)17-20(21)22/h2-14,18-19H,1,15-17H2,(H,21,22)/b4-3+,6-5-,8-7+,10-9+,12-11-,14-13-/t18-,19-/m0/s1
• InChI Key: JSGYAPYVMBOAFU-MXUCQTDSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₄
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.46
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

• 2-[(3S,5S)-5-[(2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaenyl]dioxolan-3-yl]acetic acid
• 2-((3S,5S)-5-((2Z,4Z,6E,8E,10Z,12E)-pentadeca-2,4,6,8,10,12,14-heptaenyl)dioxolan-3-yl)acetic acid
• RefChem:160255
• CHEMBL4856917
• SCHEMBL29885687
• CHEBI:221552

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9198	91.98%
Caco-2	-	0.5817	58.17%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5948	59.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6274	62.74%
P-glycoprotein inhibitior	-	0.7475	74.75%
P-glycoprotein substrate	-	0.9534	95.34%
CYP3A4 substrate	-	0.5834	58.34%
CYP2C9 substrate	+	0.5820	58.20%
CYP2D6 substrate	-	0.8516	85.16%
CYP3A4 inhibition	-	0.8592	85.92%
CYP2C9 inhibition	-	0.9131	91.31%
CYP2C19 inhibition	-	0.8531	85.31%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.8891	88.91%
CYP2C8 inhibition	-	0.8920	89.20%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.5873	58.73%
Eye corrosion	-	0.6526	65.26%
Eye irritation	-	0.8849	88.49%
Skin irritation	-	0.5625	56.25%
Skin corrosion	-	0.6643	66.43%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3646	36.46%
Micronuclear	-	0.7341	73.41%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	-	0.7191	71.91%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.6626	66.26%
Estrogen receptor binding	+	0.6142	61.42%
Androgen receptor binding	-	0.7061	70.61%
Thyroid receptor binding	-	0.6421	64.21%
Glucocorticoid receptor binding	-	0.5421	54.21%
Aromatase binding	+	0.7025	70.25%
PPAR gamma	+	0.7234	72.34%
Honey bee toxicity	-	0.7367	73.67%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6898	68.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.69%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	85.74%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.34%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	81.09%	82.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25209890
• LOTUS: LTS0129000
• wikiData: Q105134338