Tenuifolin J

Details

• Internal ID: 6cdd2c8f-a42f-4401-9da0-84f4918520a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1S,4S,6S,9S,10S,11R,12R,13R)-11,12-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1CCC2(C3C(C(C4CC3(CC(=O)C2C1(C)C)C(=O)C4=C)O)O)C
• SMILES (Isomeric): CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H]([C@@H]([C@@H]4C[C@@]3(CC(=O)[C@@H]2C1(C)C)C(=O)C4=C)O)O)C
• InChI: InChI=1S/C22H30O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(28-11(2)23)6-7-21(17,5)18(22)16(26)15(12)25/h12,14-18,25-26H,1,6-9H2,2-5H3/t12-,14+,15-,16+,17-,18+,21-,22+/m1/s1
• InChI Key: YTAFABTWZSCKAH-SAOFKRMYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL2334483

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9743	97.43%
Caco-2	-	0.6401	64.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8237	82.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	-	0.3990	39.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6603	66.03%
BSEP inhibitior	-	0.8004	80.04%
P-glycoprotein inhibitior	-	0.7149	71.49%
P-glycoprotein substrate	-	0.8028	80.28%
CYP3A4 substrate	+	0.7037	70.37%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8725	87.25%
CYP3A4 inhibition	-	0.8131	81.31%
CYP2C9 inhibition	-	0.7334	73.34%
CYP2C19 inhibition	-	0.7987	79.87%
CYP2D6 inhibition	-	0.9318	93.18%
CYP1A2 inhibition	-	0.6966	69.66%
CYP2C8 inhibition	-	0.6670	66.70%
CYP inhibitory promiscuity	-	0.9308	93.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6620	66.20%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9192	91.92%
Skin irritation	+	0.5185	51.85%
Skin corrosion	-	0.9287	92.87%
Ames mutagenesis	-	0.7428	74.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.6107	61.07%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6023	60.23%
skin sensitisation	-	0.6621	66.21%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7432	74.32%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	+	0.6694	66.94%
Androgen receptor binding	+	0.6884	68.84%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6946	69.46%
Aromatase binding	+	0.6658	66.58%
PPAR gamma	-	0.6105	61.05%
Honey bee toxicity	-	0.7250	72.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5550	55.50%
Fish aquatic toxicity	+	1.0000	100.00%

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	96.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.89%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.83%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.20%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.18%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.61%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.46%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.51%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.65%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 71577598
• LOTUS: LTS0251123
• wikiData: Q105361223