Isodomoic acid G

Details

• Internal ID: 27a279f5-74f5-4a12-ad4a-1e2964d6b39c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: (2S,3S,4E)-4-[(E,6R)-6-carboxyhept-3-en-2-ylidene]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
• SMILES (Canonical): CC(CC=CC(=C1CNC(C1CC(=O)O)C(=O)O)C)C(=O)O
• SMILES (Isomeric): C[C@H](C/C=C/C(=C\1/CN[C@@H]([C@H]1CC(=O)O)C(=O)O)/C)C(=O)O
• InChI: InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-4,9-10,13,16H,5-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b4-3+,11-8-/t9-,10+,13+/m1/s1
• InChI Key: MKCCCBSBSRCARB-NMWGDLGCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₆
• Molecular Weight: 311.33 g/mol
• Exact Mass: 311.13688739 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• 188346-81-8
• (2S,3S,4E)-4-[(E,6R)-6-carboxyhept-3-en-2-ylidene]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
• AKOS040735491

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9192	91.92%
Caco-2	-	0.6691	66.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6509	65.09%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8985	89.85%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8015	80.15%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.6916	69.16%
CYP3A4 substrate	-	0.5411	54.11%
CYP2C9 substrate	-	0.5976	59.76%
CYP2D6 substrate	-	0.8117	81.17%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.9027	90.27%
CYP2C19 inhibition	-	0.9042	90.42%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.9064	90.64%
CYP2C8 inhibition	-	0.8650	86.50%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6438	64.38%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9496	94.96%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7360	73.60%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6161	61.61%
skin sensitisation	-	0.8522	85.22%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5410	54.10%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.9383	93.83%
Acute Oral Toxicity (c)	III	0.6095	60.95%
Estrogen receptor binding	-	0.8023	80.23%
Androgen receptor binding	-	0.5621	56.21%
Thyroid receptor binding	-	0.5504	55.04%
Glucocorticoid receptor binding	-	0.6276	62.76%
Aromatase binding	-	0.6783	67.83%
PPAR gamma	-	0.6852	68.52%
Honey bee toxicity	-	0.9418	94.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9496	94.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.42%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.49%	93.00%
CHEMBL5028	O14672	ADAM10	83.37%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.33%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.80%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.19%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11162706
• LOTUS: LTS0121130
• wikiData: Q105165811