5-[(7E,10E)-16-(3,5-dihydroxyphenyl)hexadeca-7,10-dienyl]benzene-1,3-diol

Details

• Internal ID: d2eb2dd4-2fbf-40be-966b-12b15f05c9aa
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(7E,10E)-16-(3,5-dihydroxyphenyl)hexadeca-7,10-dienyl]benzene-1,3-diol
• SMILES (Canonical): C1=C(C=C(C=C1O)O)CCCCCCC=CCC=CCCCCCC2=CC(=CC(=C2)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)O)CCCCCC/C=C/C/C=C/CCCCCC2=CC(=CC(=C2)O)O
• InChI: InChI=1S/C28H38O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1,3-4,6,17-22,29-32H,2,5,7-16H2/b3-1+,6-4+
• InChI Key: INNVZBQBNNATQV-ASPVKUGASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₄
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.27700969 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9128	91.28%
Caco-2	-	0.7590	75.90%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7736	77.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7084	70.84%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	+	0.8603	86.03%
P-glycoprotein inhibitior	+	0.7861	78.61%
P-glycoprotein substrate	-	0.9229	92.29%
CYP3A4 substrate	-	0.5771	57.71%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	+	0.3954	39.54%
CYP3A4 inhibition	+	0.9099	90.99%
CYP2C9 inhibition	+	0.7071	70.71%
CYP2C19 inhibition	+	0.6840	68.40%
CYP2D6 inhibition	-	0.8405	84.05%
CYP1A2 inhibition	+	0.6901	69.01%
CYP2C8 inhibition	+	0.4520	45.20%
CYP inhibitory promiscuity	+	0.8304	83.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7562	75.62%
Carcinogenicity (trinary)	Non-required	0.6300	63.00%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.6484	64.84%
Skin irritation	-	0.6431	64.31%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8911	89.11%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.6087	60.87%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5830	58.30%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7313	73.13%
Acute Oral Toxicity (c)	III	0.7875	78.75%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	+	0.5339	53.39%
Thyroid receptor binding	+	0.5726	57.26%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.5527	55.27%
PPAR gamma	+	0.8238	82.38%
Honey bee toxicity	-	0.9642	96.42%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6462	64.62%
Fish aquatic toxicity	+	0.9875	98.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.64%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.46%	83.57%
CHEMBL233	P35372	Mu opioid receptor	81.06%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	80.80%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.60%	92.08%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 101023288
• NPASS: NPC119309
• LOTUS: LTS0198416
• wikiData: Q105116298