himeic acid C

Details

• Internal ID: 40ab7afd-1ac9-4007-bf80-abfdea6a5412
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (E)-11-[5-[[(3S)-3-carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid
• SMILES (Canonical): CC(CC(=O)NC(=O)C1=CNC(=CC1=O)C=CCCCCCCCCC(=O)O)C(=O)O
• SMILES (Isomeric): C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)/C=C/CCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H30N2O7/c1-15(22(30)31)12-19(26)24-21(29)17-14-23-16(13-18(17)25)10-8-6-4-2-3-5-7-9-11-20(27)28/h8,10,13-15H,2-7,9,11-12H2,1H3,(H,23,25)(H,27,28)(H,30,31)(H,24,26,29)/b10-8+/t15-/m0/s1
• InChI Key: NJUIBIWJAXMJKR-HQPKTYMTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀N₂O₇
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20530130 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 14

Synonyms

• (E)-11-[5-[[(3S)-3-Carboxybutanoyl]carbamoyl]-4-oxo-1H-pyridin-2-yl]undec-10-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8776	87.76%
Caco-2	-	0.8331	83.31%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7654	76.54%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8218	82.18%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.6226	62.26%
P-glycoprotein inhibitior	-	0.5196	51.96%
P-glycoprotein substrate	-	0.6082	60.82%
CYP3A4 substrate	+	0.5410	54.10%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8930	89.30%
CYP3A4 inhibition	-	0.7180	71.80%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.8267	82.67%
CYP2C8 inhibition	-	0.7274	72.74%
CYP inhibitory promiscuity	-	0.8768	87.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6622	66.22%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9478	94.78%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4705	47.05%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6554	65.54%
skin sensitisation	-	0.8842	88.42%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8025	80.25%
Acute Oral Toxicity (c)	III	0.6149	61.49%
Estrogen receptor binding	+	0.5478	54.78%
Androgen receptor binding	+	0.6611	66.11%
Thyroid receptor binding	-	0.5789	57.89%
Glucocorticoid receptor binding	+	0.5968	59.68%
Aromatase binding	+	0.5454	54.54%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.9235	92.35%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7305	73.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.52%	96.47%
CHEMBL2535	P11166	Glucose transporter	89.35%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.86%	90.71%
CHEMBL1781	P11387	DNA topoisomerase I	87.71%	97.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.91%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.57%	96.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.65%	92.26%
CHEMBL3401	O75469	Pregnane X receptor	85.10%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	84.90%	90.20%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.39%	93.03%
CHEMBL4208	P20618	Proteasome component C5	81.59%	90.00%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.91%	80.00%

Plants that contains it

• Achillea macrophylla
• Agave aurea
• Ageratina havanensis
• Ajuga spectabilis
• Alstroemeria revoluta
• Astragalus tragacantha
• Baphia nitida
• Chamaecyparis lawsoniana
• Corynanthe mayumbensis
• Crataegus viridis var. ovata
• Crinum erubescens
• Cylindrolobus foetidus
• Emilia sonchifolia
• Encephalartos altensteinii
• Euphorbia kamerunica
• Euphorbia marginata
• Excoecaria oppositifolia
• Gardenia collinsae
• Grindelia hirsutula
• Gymnosporia senegalensis
• Jungermannia hyalina
• Kobresia nepalensis
• Ligularia muliensis
• Marrubium alysson
• Melaleuca viminalis
• Melampodium americanum
• Neolitsea aciculata
• Neolitsea pulchella
• Nuphar lutea
• Pentzia incana
• Prangos pabularia
• Selliguea feei
• Shuteria vestita
• Simaba orinocensis
• Stevia chamaedrys
• Teucrium oxylepis
• Thelypteris triphylla
• Trifolium subterraneum
• Trillium camschatcense
• Ursinia abrotanifolia

Cross-Links

• PubChem: 21777983
• NPASS: NPC31494
• LOTUS: LTS0235585
• wikiData: Q77516390