8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid

Details

• Internal ID: 0b3e7d9b-00fe-4ed6-b4c9-381b3cfad8c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 8-formyl-5a-methyl-6-oxo-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[g]indene-3a-carboxylic acid
• InChI: InChI=1S/C20H26O4/c1-12(2)14-6-7-20(18(23)24)9-8-19(3)15(17(14)20)5-4-13(11-21)10-16(19)22/h4,11-12,15H,5-10H2,1-3H3,(H,23,24)
• InChI Key: PDFVQJPCHCWDIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₄
• Molecular Weight: 330.40 g/mol
• Exact Mass: 330.18310931 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5989	59.89%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8727	87.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8499	84.99%
OATP1B3 inhibitior	-	0.2779	27.79%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	+	0.5679	56.79%
BSEP inhibitior	-	0.7723	77.23%
P-glycoprotein inhibitior	-	0.7930	79.30%
P-glycoprotein substrate	-	0.8545	85.45%
CYP3A4 substrate	+	0.5591	55.91%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9056	90.56%
CYP3A4 inhibition	-	0.9047	90.47%
CYP2C9 inhibition	-	0.7909	79.09%
CYP2C19 inhibition	-	0.9104	91.04%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	-	0.6656	66.56%
CYP2C8 inhibition	-	0.8144	81.44%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6581	65.81%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.8667	86.67%
Skin irritation	+	0.6813	68.13%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.5743	57.43%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4898	48.98%
Acute Oral Toxicity (c)	III	0.5361	53.61%
Estrogen receptor binding	-	0.5619	56.19%
Androgen receptor binding	+	0.5948	59.48%
Thyroid receptor binding	+	0.6421	64.21%
Glucocorticoid receptor binding	+	0.8878	88.78%
Aromatase binding	-	0.6062	60.62%
PPAR gamma	+	0.5673	56.73%
Honey bee toxicity	-	0.8515	85.15%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9972	99.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.07%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.80%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.23%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.55%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.47%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.82%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL5028	O14672	ADAM10	82.05%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.03%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72996526
• LOTUS: LTS0096203
• wikiData: Q104194379