Tagalsin F

Details

• Internal ID: 36a9b9b7-61dd-4990-8555-eb1ad25b8dff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1Z,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1-(hydroxymethylidene)-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
• InChI: InChI=1S/C20H30O2/c1-5-18(2)10-11-19(3)14(12-18)8-9-20(4)15(13-21)16(22)6-7-17(19)20/h5,13-14,17,21H,1,6-12H2,2-4H3/b15-13+/t14-,17+,18-,19-,20+/m0/s1
• InChI Key: NNZPKJGWSFLBKX-BSKKOURMSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 7-Ethenyl-1-[(Z)-hydroxymethylidene]-4b,7,10a-trimethylperhydrophenanthren-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8988	89.88%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5534	55.34%
OATP2B1 inhibitior	-	0.8636	86.36%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9004	90.04%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7387	73.87%
P-glycoprotein inhibitior	-	0.8529	85.29%
P-glycoprotein substrate	-	0.9020	90.20%
CYP3A4 substrate	+	0.6400	64.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.7165	71.65%
CYP2C9 inhibition	-	0.8458	84.58%
CYP2C19 inhibition	-	0.6401	64.01%
CYP2D6 inhibition	-	0.9610	96.10%
CYP1A2 inhibition	-	0.5278	52.78%
CYP2C8 inhibition	-	0.7988	79.88%
CYP inhibitory promiscuity	-	0.8948	89.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4886	48.86%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.7040	70.40%
Skin irritation	+	0.6456	64.56%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8760	87.60%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	+	0.4921	49.21%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6211	62.11%
Acute Oral Toxicity (c)	III	0.8047	80.47%
Estrogen receptor binding	+	0.6988	69.88%
Androgen receptor binding	-	0.6589	65.89%
Thyroid receptor binding	+	0.7171	71.71%
Glucocorticoid receptor binding	+	0.6501	65.01%
Aromatase binding	+	0.6408	64.08%
PPAR gamma	-	0.6383	63.83%
Honey bee toxicity	-	0.8298	82.98%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9918	99.18%

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	95.06%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	92.15%	95.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.73%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.80%	96.09%
CHEMBL4530	P00488	Coagulation factor XIII	84.61%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.01%	82.69%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.37%	97.36%
CHEMBL1871	P10275	Androgen Receptor	82.68%	96.43%
CHEMBL1937	Q92769	Histone deacetylase 2	82.04%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Ceriops tagal

Cross-Links

• PubChem: 11638038
• LOTUS: LTS0259717
• wikiData: Q105182410