Cyclamiretin C

Details

• Internal ID: 27db4576-9b1c-4143-8667-e543dd121bcf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10,21-triol
• InChI: InChI=1S/C30H48O4/c1-25(2)20-9-12-28(5)21(27(20,4)11-10-22(25)31)8-7-18-19-15-26(3)13-14-30(19,17-34-24(26)33)23(32)16-29(18,28)6/h7,19-24,31-33H,8-17H2,1-6H3
• InChI Key: RHESJLAFCRCDGX-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.45
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 66655-98-9
• 4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10,21-triol
• 28,29-epoxyolean-12-ene-3,16,29-triol
• DTXSID10985238
• Olean-12-ene-3,16,29-triol, 28,29-epoxy-, (3beta,16alpha,20beta)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.4900	49.00%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7339	73.39%
OATP2B1 inhibitior	-	0.7157	71.57%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9071	90.71%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6292	62.92%
BSEP inhibitior	+	0.7724	77.24%
P-glycoprotein inhibitior	-	0.7643	76.43%
P-glycoprotein substrate	-	0.7998	79.98%
CYP3A4 substrate	+	0.6680	66.80%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7540	75.40%
CYP3A4 inhibition	-	0.8283	82.83%
CYP2C9 inhibition	-	0.7961	79.61%
CYP2C19 inhibition	-	0.8458	84.58%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.7044	70.44%
CYP2C8 inhibition	+	0.4550	45.50%
CYP inhibitory promiscuity	-	0.9268	92.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.5796	57.96%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4461	44.61%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7693	76.93%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6198	61.98%
Acute Oral Toxicity (c)	III	0.5018	50.18%
Estrogen receptor binding	+	0.7877	78.77%
Androgen receptor binding	+	0.6791	67.91%
Thyroid receptor binding	+	0.6170	61.70%
Glucocorticoid receptor binding	+	0.8129	81.29%
Aromatase binding	+	0.6841	68.41%
PPAR gamma	+	0.5798	57.98%
Honey bee toxicity	-	0.8261	82.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.14%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.15%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.32%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.35%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.84%	100.00%

Plants that contains it

• Cyclamen persicum

Cross-Links

• PubChem: 125635
• LOTUS: LTS0047540
• wikiData: Q82972732