3a,5a-Dimethyl-3,6-dioxo-1-propan-2-yl-4,5,7,10,10a,10b-hexahydrocyclohepta[e]indene-8-carbaldehyde

Details

• Internal ID: 54bdd993-e568-4957-ac30-4ba5fe885ee2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3a,5a-dimethyl-3,6-dioxo-1-propan-2-yl-4,5,7,10,10a,10b-hexahydrocyclohepta[e]indene-8-carbaldehyde
• SMILES (Canonical): CC(C)C1=CC(=O)C2(C1C3CC=C(CC(=O)C3(CC2)C)C=O)C
• SMILES (Isomeric): CC(C)C1=CC(=O)C2(C1C3CC=C(CC(=O)C3(CC2)C)C=O)C
• InChI: InChI=1S/C20H26O3/c1-12(2)14-10-17(23)20(4)8-7-19(3)15(18(14)20)6-5-13(11-21)9-16(19)22/h5,10-12,15,18H,6-9H2,1-4H3
• InChI Key: UVDJGUGLTDSECX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7598	75.98%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7187	71.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7435	74.35%
P-glycoprotein inhibitior	-	0.6490	64.90%
P-glycoprotein substrate	-	0.8130	81.30%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.8868	88.68%
CYP2C9 inhibition	-	0.8179	81.79%
CYP2C19 inhibition	-	0.8623	86.23%
CYP2D6 inhibition	-	0.9533	95.33%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	-	0.7714	77.14%
CYP inhibitory promiscuity	-	0.8874	88.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5265	52.65%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9417	94.17%
Skin irritation	+	0.6478	64.78%
Skin corrosion	-	0.9558	95.58%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7917	79.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.7596	75.96%
skin sensitisation	+	0.7345	73.45%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4741	47.41%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.6054	60.54%
Thyroid receptor binding	+	0.7058	70.58%
Glucocorticoid receptor binding	+	0.8027	80.27%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5105	51.05%
Honey bee toxicity	-	0.7225	72.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.35%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	94.85%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.90%	85.30%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.75%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.06%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.57%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.49%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.87%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73317242
• LOTUS: LTS0035368
• wikiData: Q104198969