Cattienoid D

Details

• Internal ID: 164c0701-3beb-488f-8f53-83d6d1ddced5
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3-[(3aR,5aR,6S,8aR,10aR)-6-acetyl-5a,8a-dimethyl-1,3,5,6,7,8,10,10a-octahydroindeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
• SMILES (Canonical): CC(=O)C1CCC2(C1(CC=C3C2=CCC4C3(COC4)CCC(=O)O)C)C
• SMILES (Isomeric): CC(=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@]3(COC4)CCC(=O)O)C)C
• InChI: InChI=1S/C22H30O4/c1-14(23)16-6-9-21(3)17-5-4-15-12-26-13-22(15,11-8-19(24)25)18(17)7-10-20(16,21)2/h5,7,15-16H,4,6,8-13H2,1-3H3,(H,24,25)/t15-,16+,20+,21-,22+/m0/s1
• InChI Key: LTMONJJANNHFRQ-OWGSYBQFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 4.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.6968	69.68%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7649	76.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8611	86.11%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5479	54.79%
BSEP inhibitior	+	0.8493	84.93%
P-glycoprotein inhibitior	-	0.7050	70.50%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6225	62.25%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.8424	84.24%
CYP2C19 inhibition	-	0.8965	89.65%
CYP2D6 inhibition	-	0.9300	93.00%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	+	0.5838	58.38%
CYP inhibitory promiscuity	-	0.9392	93.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9148	91.48%
Skin irritation	-	0.6194	61.94%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5918	59.18%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5287	52.87%
skin sensitisation	-	0.8119	81.19%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5518	55.18%
Acute Oral Toxicity (c)	III	0.6262	62.62%
Estrogen receptor binding	+	0.5975	59.75%
Androgen receptor binding	+	0.6425	64.25%
Thyroid receptor binding	+	0.6065	60.65%
Glucocorticoid receptor binding	+	0.8155	81.55%
Aromatase binding	+	0.6549	65.49%
PPAR gamma	-	0.6100	61.00%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9888	98.88%

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	96.01%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.12%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.57%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.17%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.97%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.90%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.47%	94.45%
CHEMBL5028	O14672	ADAM10	80.37%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720882
• LOTUS: LTS0008809
• wikiData: Q105157031