Tagalsin T

Details

• Internal ID: 4efce301-2fc8-42cb-a4a2-17d6c83959ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1Z,4aR,4bS,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
• InChI: InChI=1S/C20H32O4/c1-18(17(24)12-22)8-9-19(2)13(10-18)6-7-20(3)14(11-21)15(23)4-5-16(19)20/h11,13,16-17,21-22,24H,4-10,12H2,1-3H3/b14-11+/t13-,16+,17?,18-,19-,20+/m0/s1
• InChI Key: VEHQOXOBKPFBHP-HLVJOWEYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL1271367

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	+	0.6844	68.44%
Blood Brain Barrier	+	0.6635	66.35%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8122	81.22%
OATP2B1 inhibitior	-	0.8686	86.86%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.8748	87.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5490	54.90%
BSEP inhibitior	-	0.5323	53.23%
P-glycoprotein inhibitior	-	0.8919	89.19%
P-glycoprotein substrate	-	0.8260	82.60%
CYP3A4 substrate	+	0.6325	63.25%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.7090	70.90%
CYP2C9 inhibition	-	0.8809	88.09%
CYP2C19 inhibition	-	0.8706	87.06%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.8573	85.73%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6882	68.82%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.9414	94.14%
Skin irritation	+	0.5175	51.75%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3846	38.46%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7413	74.13%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6640	66.40%
Acute Oral Toxicity (c)	III	0.6960	69.60%
Estrogen receptor binding	+	0.8028	80.28%
Androgen receptor binding	-	0.6623	66.23%
Thyroid receptor binding	+	0.7370	73.70%
Glucocorticoid receptor binding	+	0.7298	72.98%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	-	0.7174	71.74%
Honey bee toxicity	-	0.8561	85.61%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9712	97.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.79%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.77%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	89.74%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.08%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.52%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.33%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.84%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.83%	100.00%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 49831547
• LOTUS: LTS0112059
• wikiData: Q105284604