2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Details

• Internal ID: abf088de-f072-4692-8353-825605d5c1d7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
• IUPAC Name: 2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1-(2-methoxy-2-oxoethyl)-1,4a,9,9,10b-pentamethyl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
• InChI: InChI=1S/C32H50O6/c1-27(2)16-17-32(25(34)35)15-12-21-29(5)13-10-20(28(3,4)26(36)38-9)31(7,19-24(33)37-8)22(29)11-14-30(21,6)23(32)18-27/h12,20,22-23H,10-11,13-19H2,1-9H3,(H,34,35)
• InChI Key: VVMGZVYQOSAGQE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₆
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.36073931 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 6.82
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.6050	60.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8292	82.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	-	0.5523	55.23%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9715	97.15%
P-glycoprotein inhibitior	+	0.7238	72.38%
P-glycoprotein substrate	-	0.6579	65.79%
CYP3A4 substrate	+	0.6637	66.37%
CYP2C9 substrate	-	0.5963	59.63%
CYP2D6 substrate	-	0.8818	88.18%
CYP3A4 inhibition	-	0.7939	79.39%
CYP2C9 inhibition	-	0.7315	73.15%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.8296	82.96%
CYP2C8 inhibition	+	0.5494	54.94%
CYP inhibitory promiscuity	-	0.8080	80.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8820	88.20%
Carcinogenicity (trinary)	Non-required	0.7009	70.09%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9197	91.97%
Skin irritation	-	0.7118	71.18%
Skin corrosion	-	0.9789	97.89%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6597	65.97%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6620	66.20%
skin sensitisation	+	0.5436	54.36%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7469	74.69%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5818	58.18%
Acute Oral Toxicity (c)	III	0.6696	66.96%
Estrogen receptor binding	+	0.7250	72.50%
Androgen receptor binding	+	0.6622	66.22%
Thyroid receptor binding	+	0.6751	67.51%
Glucocorticoid receptor binding	+	0.7876	78.76%
Aromatase binding	+	0.7313	73.13%
PPAR gamma	+	0.6627	66.27%
Honey bee toxicity	-	0.7873	78.73%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.32%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	94.41%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.41%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.00%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.55%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.46%	85.14%

Plants that contains it

• Elateriospermum tapos

Cross-Links

• PubChem: 74318627
• LOTUS: LTS0062811
• wikiData: Q105297721