(1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Details

• Internal ID: be3dd6b1-789a-40d2-aaa1-0ac390000a2d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
• IUPAC Name: (1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
• InChI: InChI=1S/C28H42O6/c1-16(29)17-9-10-27(6)19(25(17,4)15-20(30)31)8-7-18-21-22(32)24(2,3)11-13-28(21,23(33)34)14-12-26(18,27)5/h7,17,19,21-22,32H,8-15H2,1-6H3,(H,30,31)(H,33,34)/t17-,19+,21+,22-,25-,26+,27+,28-/m0/s1
• InChI Key: JUUXDECCNZAWHS-HNXZJSRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₆
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.29813906 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.5398	53.98%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8851	88.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	-	0.4288	42.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9006	90.06%
P-glycoprotein inhibitior	-	0.7252	72.52%
P-glycoprotein substrate	-	0.6996	69.96%
CYP3A4 substrate	+	0.6244	62.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.7356	73.56%
CYP2C9 inhibition	-	0.9434	94.34%
CYP2C19 inhibition	-	0.9543	95.43%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	-	0.9538	95.38%
CYP2C8 inhibition	+	0.4461	44.61%
CYP inhibitory promiscuity	-	0.9148	91.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7349	73.49%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9340	93.40%
Skin irritation	+	0.6285	62.85%
Skin corrosion	-	0.9622	96.22%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4331	43.31%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	-	0.5504	55.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.5440	54.40%
Acute Oral Toxicity (c)	III	0.8605	86.05%
Estrogen receptor binding	+	0.7428	74.28%
Androgen receptor binding	+	0.6818	68.18%
Thyroid receptor binding	+	0.6049	60.49%
Glucocorticoid receptor binding	+	0.7939	79.39%
Aromatase binding	+	0.7003	70.03%
PPAR gamma	+	0.5362	53.62%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
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	96.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.96%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.12%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.05%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.53%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.28%	93.00%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 53393003
• NPASS: NPC48446