Sargaol

Details

• Internal ID: f8dc60aa-1cc7-407c-b526-8c8bb641bf2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
• IUPAC Name: 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-ol
• InChI: InChI=1S/C27H38O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14-15,17-19,28H,7-9,11,13,16H2,1-6H3/b21-12+,22-14+
• InChI Key: FUBVHBMZMUOIOJ-QRCIITMISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₈O₂
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.287180451 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 8.06
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• SCHEMBL14212077
• 2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.7331	73.31%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8004	80.04%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9768	97.68%
P-glycoprotein inhibitior	+	0.8752	87.52%
P-glycoprotein substrate	-	0.6638	66.38%
CYP3A4 substrate	+	0.6140	61.40%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.6288	62.88%
CYP2C9 inhibition	-	0.7750	77.50%
CYP2C19 inhibition	+	0.5351	53.51%
CYP2D6 inhibition	-	0.8442	84.42%
CYP1A2 inhibition	-	0.5715	57.15%
CYP2C8 inhibition	+	0.6424	64.24%
CYP inhibitory promiscuity	-	0.5322	53.22%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7248	72.48%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9116	91.16%
Skin irritation	-	0.7386	73.86%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9663	96.63%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5623	56.23%
skin sensitisation	+	0.4907	49.07%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4592	45.92%
Acute Oral Toxicity (c)	III	0.7687	76.87%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	-	0.5826	58.26%
Thyroid receptor binding	+	0.7652	76.52%
Glucocorticoid receptor binding	+	0.6323	63.23%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.8371	83.71%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9799	97.99%

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	98.85%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.93%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.07%	83.57%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.07%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.39%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.78%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.44%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.30%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.83%	93.10%
CHEMBL2581	P07339	Cathepsin D	82.53%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.50%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.99%	95.56%

Plants that contains it

• Dimocarpus fumatus

Cross-Links

• PubChem: 10092044
• LOTUS: LTS0208326
• wikiData: Q105001544