6-(1-Carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid

Details

• Internal ID: 9a1d8864-78df-43e3-8162-4c55d4d5a9ab
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
• IUPAC Name: 6-(1-carboxyethyl)-1,3a,5a,8a-tetramethyl-2,3,4,5,6,7,8,9,10,10a-decahydroindeno[5,4-e]indene-1-carboxylic acid
• SMILES (Canonical): CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC4(C)C(=O)O)C)C)C)C(=O)O
• SMILES (Isomeric): CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC4(C)C(=O)O)C)C)C)C(=O)O
• InChI: InChI=1S/C24H36O4/c1-14(19(25)26)15-8-10-24(5)17-6-7-18-21(2,12-13-22(18,3)20(27)28)16(17)9-11-23(15,24)4/h14-15,18H,6-13H2,1-5H3,(H,25,26)(H,27,28)
• InChI Key: IHPQSEQTJKDJKV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.52
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7327	73.27%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7919	79.19%
OATP1B3 inhibitior	-	0.3721	37.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5126	51.26%
BSEP inhibitior	+	0.6331	63.31%
P-glycoprotein inhibitior	-	0.7351	73.51%
P-glycoprotein substrate	-	0.8077	80.77%
CYP3A4 substrate	+	0.5895	58.95%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.8889	88.89%
CYP2C9 inhibition	-	0.8384	83.84%
CYP2C19 inhibition	-	0.9214	92.14%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	-	0.6893	68.93%
CYP2C8 inhibition	-	0.6280	62.80%
CYP inhibitory promiscuity	-	0.8771	87.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6202	62.02%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.5470	54.70%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4279	42.79%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5290	52.90%
skin sensitisation	+	0.7242	72.42%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6521	65.21%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4772	47.72%
Acute Oral Toxicity (c)	III	0.6104	61.04%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.7345	73.45%
Glucocorticoid receptor binding	+	0.7834	78.34%
Aromatase binding	+	0.5982	59.82%
PPAR gamma	+	0.6714	67.14%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.47%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.79%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163012674
• LOTUS: LTS0253954
• wikiData: Q104402734