Tagalsin P

Details

• Internal ID: bb35c4d9-a9dc-4f5f-9a7e-2f28ba8ee9a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4aR,4bS,7S,8aS,10aS)-2,7-dihydroxy-1,4b,7,10a-tetramethyl-4,4a,5,6,8,8a,9,10-octahydrophenanthren-3-one
• InChI: InChI=1S/C18H28O3/c1-11-15(20)13(19)9-14-17(11,3)6-5-12-10-16(2,21)7-8-18(12,14)4/h12,14,20-21H,5-10H2,1-4H3/t12-,14-,16-,17+,18-/m0/s1
• InChI Key: HBRFKORKLCCQOQ-IDOKYYSUSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₃
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL1271261

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8692	86.92%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7847	78.47%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9239	92.39%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.7250	72.50%
BSEP inhibitior	-	0.7147	71.47%
P-glycoprotein inhibitior	-	0.8502	85.02%
P-glycoprotein substrate	-	0.8816	88.16%
CYP3A4 substrate	+	0.6475	64.75%
CYP2C9 substrate	-	0.8117	81.17%
CYP2D6 substrate	-	0.8788	87.88%
CYP3A4 inhibition	-	0.7049	70.49%
CYP2C9 inhibition	-	0.8831	88.31%
CYP2C19 inhibition	-	0.8174	81.74%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	-	0.8924	89.24%
CYP inhibitory promiscuity	-	0.9036	90.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5333	53.33%
Eye corrosion	-	0.9943	99.43%
Eye irritation	-	0.6101	61.01%
Skin irritation	+	0.6499	64.99%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6622	66.22%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5420	54.20%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6039	60.39%
Acute Oral Toxicity (c)	III	0.6543	65.43%
Estrogen receptor binding	+	0.5942	59.42%
Androgen receptor binding	-	0.6142	61.42%
Thyroid receptor binding	+	0.7089	70.89%
Glucocorticoid receptor binding	+	0.7521	75.21%
Aromatase binding	+	0.7122	71.22%
PPAR gamma	-	0.5462	54.62%
Honey bee toxicity	-	0.8719	87.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9835	98.35%

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	93.77%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.93%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.71%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.04%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	87.58%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.06%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.22%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.83%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.23%	94.75%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 49831499
• LOTUS: LTS0048865
• wikiData: Q105025449