4-hydroxy-6-[(2S,4R,6R,7E,9S,10R,11E)-2,4,6,10-tetrahydroxy-9,11-dimethyltrideca-7,11-dienyl]pyran-2-one

Details

• Internal ID: 92d3e99b-c23b-431a-b3ce-b9c5435d0425
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 4-hydroxy-6-[(2S,4R,6R,7E,9S,10R,11E)-2,4,6,10-tetrahydroxy-9,11-dimethyltrideca-7,11-dienyl]pyran-2-one
• InChI: InChI=1S/C20H30O7/c1-4-12(2)20(26)13(3)5-6-14(21)7-15(22)8-16(23)9-18-10-17(24)11-19(25)27-18/h4-6,10-11,13-16,20-24,26H,7-9H2,1-3H3/b6-5+,12-4+/t13-,14-,15-,16-,20-/m0/s1
• InChI Key: NMHPSMFSNBAYRZ-SGNBWAOISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.19915329 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8767	87.67%
Caco-2	-	0.7422	74.22%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7223	72.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7670	76.70%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6248	62.48%
P-glycoprotein inhibitior	-	0.7863	78.63%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	+	0.5250	52.50%
CYP2C9 substrate	+	0.6593	65.93%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	+	0.5831	58.31%
CYP2C9 inhibition	-	0.8203	82.03%
CYP2C19 inhibition	-	0.5766	57.66%
CYP2D6 inhibition	-	0.8761	87.61%
CYP1A2 inhibition	-	0.8784	87.84%
CYP2C8 inhibition	-	0.6618	66.18%
CYP inhibitory promiscuity	-	0.6699	66.99%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8483	84.83%
Carcinogenicity (trinary)	Non-required	0.5962	59.62%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.9759	97.59%
Skin irritation	-	0.6248	62.48%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4552	45.52%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6778	67.78%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6577	65.77%
Acute Oral Toxicity (c)	III	0.5610	56.10%
Estrogen receptor binding	+	0.7298	72.98%
Androgen receptor binding	+	0.6668	66.68%
Thyroid receptor binding	-	0.5443	54.43%
Glucocorticoid receptor binding	+	0.7143	71.43%
Aromatase binding	+	0.6080	60.80%
PPAR gamma	+	0.6038	60.38%
Honey bee toxicity	-	0.8337	83.37%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7227	72.27%
Fish aquatic toxicity	+	0.8138	81.38%

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	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.98%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.98%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.65%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.92%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.57%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.16%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.95%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163189861
• LOTUS: LTS0254419
• wikiData: Q105181784