Applanone C

Details

• Internal ID: cedaba1b-0876-4031-aa8b-39bdc7e65457
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids
• IUPAC Name: (5R,8S,10S,13S,14S,15R)-17-acetyl-8,15-dihydroxy-4,4,10,13,14-pentamethyl-2,5,6,15-tetrahydro-1H-cyclopenta[a]phenanthrene-3,7,12-trione
• InChI: InChI=1S/C24H30O6/c1-12(25)13-9-18(28)23(6)22(13,5)17(27)11-15-21(4)8-7-16(26)20(2,3)14(21)10-19(29)24(15,23)30/h9,11,14,18,28,30H,7-8,10H2,1-6H3/t14-,18+,21-,22-,23+,24+/m0/s1
• InChI Key: OYKXWLQGJMIRTL-PTWPCQPQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₆
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.20423867 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.5701	57.01%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8357	83.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	-	0.2214	22.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5833	58.33%
BSEP inhibitior	-	0.5836	58.36%
P-glycoprotein inhibitior	-	0.6607	66.07%
P-glycoprotein substrate	-	0.6823	68.23%
CYP3A4 substrate	+	0.6532	65.32%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8996	89.96%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.8220	82.20%
CYP2C8 inhibition	-	0.6168	61.68%
CYP inhibitory promiscuity	-	0.8809	88.09%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6270	62.70%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9279	92.79%
Skin irritation	+	0.6205	62.05%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.7320	73.20%
Human Ether-a-go-go-Related Gene inhibition	-	0.5942	59.42%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6782	67.82%
skin sensitisation	-	0.7333	73.33%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.5943	59.43%
Acute Oral Toxicity (c)	I	0.4337	43.37%
Estrogen receptor binding	+	0.6456	64.56%
Androgen receptor binding	+	0.7195	71.95%
Thyroid receptor binding	+	0.7008	70.08%
Glucocorticoid receptor binding	+	0.7281	72.81%
Aromatase binding	+	0.6267	62.67%
PPAR gamma	+	0.5632	56.32%
Honey bee toxicity	-	0.8365	83.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	94.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.68%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.15%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.92%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.40%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.37%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.26%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682351
• LOTUS: LTS0138868
• wikiData: Q105203372