Tagalsin Q

Details

• Internal ID: 3bcf1d36-7588-4d6b-9ec6-b9ecf5f42190
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,4bS,7S,8aS,10aS)-7-hydroxy-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
• InChI: InChI=1S/C18H26O2/c1-12-14(19)5-6-15-17(12,3)8-7-13-11-16(2,20)9-10-18(13,15)4/h5-6,13,15,20H,1,7-11H2,2-4H3/t13-,15-,16-,17+,18-/m0/s1
• InChI Key: IHFRPKCRDFDADJ-FUJDEKNSSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₂
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1271262

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9089	90.89%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6642	66.42%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9352	93.52%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.8521	85.21%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.8466	84.66%
CYP3A4 substrate	+	0.6277	62.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8998	89.98%
CYP3A4 inhibition	-	0.6474	64.74%
CYP2C9 inhibition	-	0.8175	81.75%
CYP2C19 inhibition	-	0.6403	64.03%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8190	81.90%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5268	52.68%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8616	86.16%
Skin irritation	+	0.6468	64.68%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7205	72.05%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.5585	55.85%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5687	56.87%
Acute Oral Toxicity (c)	III	0.8670	86.70%
Estrogen receptor binding	-	0.5940	59.40%
Androgen receptor binding	-	0.7042	70.42%
Thyroid receptor binding	+	0.6655	66.55%
Glucocorticoid receptor binding	+	0.5638	56.38%
Aromatase binding	+	0.6705	67.05%
PPAR gamma	-	0.8235	82.35%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	95.39%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.14%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.58%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.49%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.81%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.92%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.15%	100.00%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 49831500
• LOTUS: LTS0054111
• wikiData: Q105113010