(2Z)-2-[(4bS,6aS,9R,10aR,10bS,12aS)-2,4b,6a,9,10b,12a-hexamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetic acid

Details

• Internal ID: 07d4995b-0f5e-42e8-a30f-ad22583ac295
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: (2Z)-2-[(4bS,6aS,9R,10aR,10bS,12aS)-2,4b,6a,9,10b,12a-hexamethyl-8-oxo-5,6,7,9,10,10a,11,12-octahydrochrysen-1-ylidene]acetic acid
• InChI: InChI=1S/C26H36O3/c1-16-7-8-20-24(4,18(16)14-22(28)29)10-12-26(6)21-13-17(2)19(27)15-23(21,3)9-11-25(20,26)5/h7-8,14,17,21H,9-13,15H2,1-6H3,(H,28,29)/b18-14-/t17-,21-,23+,24+,25-,26+/m1/s1
• InChI Key: YBPFFFVUQSBIIL-VRWFVLJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₃
• Molecular Weight: 396.60 g/mol
• Exact Mass: 396.26644501 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.11
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.7438	74.38%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8733	87.33%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	+	0.8476	84.76%
P-glycoprotein inhibitior	+	0.5988	59.88%
P-glycoprotein substrate	-	0.7613	76.13%
CYP3A4 substrate	+	0.6376	63.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9018	90.18%
CYP3A4 inhibition	-	0.7812	78.12%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9502	95.02%
CYP1A2 inhibition	-	0.8466	84.66%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.9642	96.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5419	54.19%
Eye corrosion	-	0.9953	99.53%
Eye irritation	-	0.9357	93.57%
Skin irritation	+	0.6661	66.61%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8531	85.31%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.4831	48.31%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7900	79.00%
Acute Oral Toxicity (c)	III	0.8456	84.56%
Estrogen receptor binding	+	0.7565	75.65%
Androgen receptor binding	+	0.7947	79.47%
Thyroid receptor binding	+	0.8120	81.20%
Glucocorticoid receptor binding	+	0.8007	80.07%
Aromatase binding	+	0.8177	81.77%
PPAR gamma	+	0.7186	71.86%
Honey bee toxicity	-	0.7936	79.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.97%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.25%	91.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.12%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.09%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.61%	93.03%
CHEMBL1937	Q92769	Histone deacetylase 2	81.86%	94.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.44%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.48%	86.33%

Plants that contains it

• Peritassa campestris

Cross-Links

• PubChem: 163190327
• LOTUS: LTS0181651
• wikiData: Q105345980