2-[(1R,2S,4aS,10bR,12aS)-8-hydroxy-2,4a,7,10b,12a-pentamethyl-9-oxo-1-(2-oxopropyl)-3,4,11,12-tetrahydro-1H-chrysen-2-yl]acetic acid

Details

• Internal ID: d3ae8e93-6b6e-4855-a863-2886e536e626
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: 2-[(1R,2S,4aS,10bR,12aS)-8-hydroxy-2,4a,7,10b,12a-pentamethyl-9-oxo-1-(2-oxopropyl)-3,4,11,12-tetrahydro-1H-chrysen-2-yl]acetic acid
• InChI: InChI=1S/C28H36O5/c1-16(29)13-22-25(3,15-23(31)32)9-11-27(5)21-8-7-18-17(2)24(33)20(30)14-19(18)26(21,4)10-12-28(22,27)6/h7-8,14,22,33H,9-13,15H2,1-6H3,(H,31,32)/t22-,25+,26+,27-,28+/m1/s1
• InChI Key: GJOZEYAHNFNJCB-ODRHMLNGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 91.70 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.5241	52.41%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8291	82.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.8812	88.12%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.6271	62.71%
BSEP inhibitior	+	0.9565	95.65%
P-glycoprotein inhibitior	+	0.5940	59.40%
P-glycoprotein substrate	+	0.5347	53.47%
CYP3A4 substrate	+	0.6607	66.07%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.7142	71.42%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.9493	94.93%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6823	68.23%
Eye corrosion	-	0.9950	99.50%
Eye irritation	-	0.8980	89.80%
Skin irritation	+	0.7695	76.95%
Skin corrosion	-	0.9536	95.36%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8359	83.59%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6217	62.17%
skin sensitisation	-	0.7421	74.21%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8338	83.38%
Acute Oral Toxicity (c)	III	0.5961	59.61%
Estrogen receptor binding	+	0.8116	81.16%
Androgen receptor binding	+	0.7848	78.48%
Thyroid receptor binding	+	0.7315	73.15%
Glucocorticoid receptor binding	+	0.7640	76.40%
Aromatase binding	+	0.8273	82.73%
PPAR gamma	+	0.7249	72.49%
Honey bee toxicity	-	0.8254	82.54%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	95.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.49%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.97%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.31%	91.19%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.13%	94.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.61%	100.00%

Plants that contains it

• Glyptopetalum sclerocarpum

Cross-Links

• PubChem: 10527635
• LOTUS: LTS0081427
• wikiData: Q105009501