(4-Acetyloxy-12-formyl-1,11,11-trimethyl-10-oxo-5-propan-2-yl-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl) acetate

Details

• Internal ID: 977fce37-a0dc-47b5-841e-29a7130ad8b9
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (4-acetyloxy-12-formyl-1,11,11-trimethyl-10-oxo-5-propan-2-yl-8-tricyclo[7.3.1.02,7]trideca-2,4,6-trienyl) acetate
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(C3CC2(C(C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)C(C3CC2(C(C(C3=O)(C)C)C=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H30O6/c1-12(2)15-8-16-18(9-19(15)29-13(3)26)24(7)10-17(21(16)30-14(4)27)22(28)23(5,6)20(24)11-25/h8-9,11-12,17,20-21H,10H2,1-7H3
• InChI Key: WPFFFCFKBSDSFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₆
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.20423867 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.6212	62.12%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7329	73.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	+	0.9613	96.13%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5322	53.22%
P-glycoprotein inhibitior	+	0.7488	74.88%
P-glycoprotein substrate	+	0.5369	53.69%
CYP3A4 substrate	+	0.6387	63.87%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8223	82.23%
CYP3A4 inhibition	-	0.7578	75.78%
CYP2C9 inhibition	+	0.6833	68.33%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	+	0.8083	80.83%
CYP2C8 inhibition	-	0.5805	58.05%
CYP inhibitory promiscuity	-	0.7442	74.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8494	84.94%
Carcinogenicity (trinary)	Non-required	0.4825	48.25%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9209	92.09%
Skin irritation	-	0.8015	80.15%
Skin corrosion	-	0.9625	96.25%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4554	45.54%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7894	78.94%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.5904	59.04%
Estrogen receptor binding	+	0.7800	78.00%
Androgen receptor binding	+	0.5605	56.05%
Thyroid receptor binding	+	0.6117	61.17%
Glucocorticoid receptor binding	+	0.7049	70.49%
Aromatase binding	-	0.5839	58.39%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.5559	55.59%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.35%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	93.83%	91.19%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.59%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL284	P27487	Dipeptidyl peptidase IV	82.19%	95.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.34%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.00%	85.14%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 162931571
• LOTUS: LTS0197930
• wikiData: Q105309849