Tatarinoid C

Details

• Internal ID: c218be2c-0fcf-41a0-8d3b-d6f92f61eeb4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: (2R)-1,1-bis(2,4,5-trimethoxyphenyl)propan-2-ol
• InChI: InChI=1S/C21H28O7/c1-12(22)21(13-8-17(25-4)19(27-6)10-15(13)23-2)14-9-18(26-5)20(28-7)11-16(14)24-3/h8-12,21-22H,1-7H3/t12-/m1/s1
• InChI Key: FJJBIBNVGUIBAM-GFCCVEGCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₇
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.18350323 g/mol
• Topological Polar Surface Area (TPSA): 75.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.25
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL1165409

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.8885	88.85%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8368	83.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8338	83.38%
P-glycoprotein inhibitior	+	0.7045	70.45%
P-glycoprotein substrate	-	0.9155	91.55%
CYP3A4 substrate	-	0.6910	69.10%
CYP2C9 substrate	-	0.7865	78.65%
CYP2D6 substrate	+	0.4126	41.26%
CYP3A4 inhibition	-	0.7688	76.88%
CYP2C9 inhibition	-	0.9792	97.92%
CYP2C19 inhibition	-	0.5341	53.41%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	+	0.6682	66.82%
CYP2C8 inhibition	-	0.9471	94.71%
CYP inhibitory promiscuity	+	0.5352	53.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7450	74.50%
Carcinogenicity (trinary)	Non-required	0.5930	59.30%
Eye corrosion	-	0.9549	95.49%
Eye irritation	-	0.6195	61.95%
Skin irritation	-	0.7536	75.36%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6599	65.99%
Micronuclear	-	0.5567	55.67%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8649	86.49%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.6115	61.15%
Estrogen receptor binding	+	0.8278	82.78%
Androgen receptor binding	-	0.6179	61.79%
Thyroid receptor binding	+	0.8532	85.32%
Glucocorticoid receptor binding	+	0.6668	66.68%
Aromatase binding	+	0.5559	55.59%
PPAR gamma	+	0.6857	68.57%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9472	94.72%

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	94.91%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	83.57%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.47%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.60%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.95%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.27%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.10%	89.62%

Plants that contains it

• Acorus calamus var. angustatus

Cross-Links

• PubChem: 46848159
• NPASS: NPC280876