Heptacosanoate;hydron

Details

• Internal ID: 2a90cfd5-7eac-472d-aa35-c5f0ac2180ed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: heptacosanoate;hydron
• SMILES (Canonical): [H+].CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
• SMILES (Isomeric): [H+].CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
• InChI: InChI=1S/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)
• InChI Key: VXZBFBRLRNDJCS-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₅₄O₂
• Molecular Weight: 410.70 g/mol
• Exact Mass: 410.412380961 g/mol
• Topological Polar Surface Area (TPSA): 40.10 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 8.62
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	-	0.6950	69.50%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Plasma membrane	0.6002	60.02%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9124	91.24%
OATP1B3 inhibitior	+	0.8828	88.28%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7446	74.46%
P-glycoprotein inhibitior	-	0.7932	79.32%
P-glycoprotein substrate	-	0.9483	94.83%
CYP3A4 substrate	-	0.7020	70.20%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.9737	97.37%
CYP2C9 inhibition	-	0.9108	91.08%
CYP2C19 inhibition	-	0.9432	94.32%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	+	0.6478	64.78%
CYP2C8 inhibition	-	0.9528	95.28%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6120	61.20%
Carcinogenicity (trinary)	Non-required	0.7008	70.08%
Eye corrosion	+	0.9803	98.03%
Eye irritation	+	0.9490	94.90%
Skin irritation	+	0.7056	70.56%
Skin corrosion	-	0.8458	84.58%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5887	58.87%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5951	59.51%
skin sensitisation	-	0.6824	68.24%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8315	83.15%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5900	59.00%
Acute Oral Toxicity (c)	III	0.7711	77.11%
Estrogen receptor binding	-	0.7554	75.54%
Androgen receptor binding	-	0.8774	87.74%
Thyroid receptor binding	+	0.6202	62.02%
Glucocorticoid receptor binding	-	0.5739	57.39%
Aromatase binding	-	0.6814	68.14%
PPAR gamma	+	0.6527	65.27%
Honey bee toxicity	-	0.9945	99.45%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7868	78.68%
Fish aquatic toxicity	+	0.9438	94.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.63%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.94%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.35%	92.86%
CHEMBL2581	P07339	Cathepsin D	93.09%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.08%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.59%	85.94%
CHEMBL230	P35354	Cyclooxygenase-2	90.16%	89.63%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.22%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.61%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.96%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.33%	96.95%

Plants that contains it

• Cynomorium coccineum subsp. songaricum
• Hansenia forbesii
• Hansenia weberbaueriana
• Terminalia chebula

Cross-Links

• PubChem: 118523814
• NPASS: NPC236566