2-[1,4a,4b,6a,9,10-Hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid

Details

• Internal ID: d1dd987c-a5c2-4750-8618-2ab1aee591b4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: 2-[1,4a,4b,6a,9,10-hexamethyl-2-(2-methyl-1-oxopropan-2-yl)-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysen-1-yl]acetic acid
• InChI: InChI=1S/C30H48O3/c1-19-11-13-27(5)15-16-29(7)21(25(27)20(19)2)9-10-23-28(6,17-24(32)33)22(26(3,4)18-31)12-14-30(23,29)8/h9,18-20,22-23,25H,10-17H2,1-8H3,(H,32,33)
• InChI Key: CNGWRHCWQIHNMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₃
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.36034539 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 7.54
• H-Bond Acceptor: 2
• 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	+	0.9956	99.56%
Caco-2	+	0.5098	50.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6928	69.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9565	95.65%
P-glycoprotein inhibitior	-	0.5659	56.59%
P-glycoprotein substrate	-	0.6414	64.14%
CYP3A4 substrate	+	0.6475	64.75%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.7919	79.19%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.8875	88.75%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.9227	92.27%
CYP2C8 inhibition	+	0.5831	58.31%
CYP inhibitory promiscuity	-	0.9020	90.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6740	67.40%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9431	94.31%
Skin irritation	-	0.5377	53.77%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.8323	83.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.6896	68.96%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.6625	66.25%
skin sensitisation	+	0.6471	64.71%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7392	73.92%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4556	45.56%
Acute Oral Toxicity (c)	III	0.7880	78.80%
Estrogen receptor binding	+	0.7513	75.13%
Androgen receptor binding	+	0.7380	73.80%
Thyroid receptor binding	+	0.7331	73.31%
Glucocorticoid receptor binding	+	0.8081	80.81%
Aromatase binding	+	0.7146	71.46%
PPAR gamma	+	0.6690	66.90%
Honey bee toxicity	-	0.8658	86.58%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.23%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.68%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.66%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.13%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.98%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	81.64%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.27%	89.34%

Plants that contains it

• Gentiana lutea

Cross-Links

• PubChem: 85301993
• LOTUS: LTS0265909
• wikiData: Q104965758