8-(15-Hydroxypentadecyl)-7-methoxy-2h-benzopyran-2-one

Details

• Internal ID: e8feecdb-3c5a-47a9-93cd-5ed87c101b17
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 8-(15-hydroxypentadecyl)-7-methoxychromen-2-one
• SMILES (Canonical): COC1=C(C2=C(C=C1)C=CC(=O)O2)CCCCCCCCCCCCCCCO
• SMILES (Isomeric): COC1=C(C2=C(C=C1)C=CC(=O)O2)CCCCCCCCCCCCCCCO
• InChI: InChI=1S/C25H38O4/c1-28-23-18-16-21-17-19-24(27)29-25(21)22(23)15-13-11-9-7-5-3-2-4-6-8-10-12-14-20-26/h16-19,26H,2-15,20H2,1H3
• InChI Key: GAFCEDRDPSKJNJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₄
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.41
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9548	95.48%
Caco-2	-	0.5821	58.21%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8387	83.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9013	90.13%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8249	82.49%
P-glycoprotein inhibitior	+	0.6830	68.30%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	-	0.5212	52.12%
CYP2C9 substrate	-	0.8212	82.12%
CYP2D6 substrate	-	0.7747	77.47%
CYP3A4 inhibition	-	0.5910	59.10%
CYP2C9 inhibition	-	0.8369	83.69%
CYP2C19 inhibition	+	0.5488	54.88%
CYP2D6 inhibition	-	0.8352	83.52%
CYP1A2 inhibition	+	0.7041	70.41%
CYP2C8 inhibition	-	0.5686	56.86%
CYP inhibitory promiscuity	-	0.7638	76.38%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7172	71.72%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.7581	75.81%
Skin irritation	-	0.7926	79.26%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8311	83.11%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6306	63.06%
skin sensitisation	-	0.9090	90.90%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6100	61.00%
Acute Oral Toxicity (c)	III	0.5156	51.56%
Estrogen receptor binding	+	0.7907	79.07%
Androgen receptor binding	+	0.7956	79.56%
Thyroid receptor binding	-	0.5755	57.55%
Glucocorticoid receptor binding	+	0.6158	61.58%
Aromatase binding	+	0.5591	55.91%
PPAR gamma	+	0.5745	57.45%
Honey bee toxicity	-	0.9510	95.10%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7825	78.25%
Fish aquatic toxicity	+	0.8643	86.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.92%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.96%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.78%	96.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.42%	86.92%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.82%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	87.11%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.82%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.05%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.65%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.71%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	80.33%	94.75%

Plants that contains it

• Erythrina stricta

Cross-Links

• PubChem: 129685901
• LOTUS: LTS0178238
• wikiData: Q105005345