Cyathin Q

Details

• Internal ID: 48fb69e7-eb52-4632-b712-d0e82dc53000
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,6R,7R,10aR)-6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
• SMILES (Canonical): CC(C)C1=C2C3CC=C(C(C(C3(CCC2(CC1)C)C)O)OC)C=O
• SMILES (Isomeric): CC(C)C1=C2[C@H]3CC=C([C@H]([C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)OC)C=O
• InChI: InChI=1S/C21H32O3/c1-13(2)15-8-9-20(3)10-11-21(4)16(17(15)20)7-6-14(12-22)18(24-5)19(21)23/h6,12-13,16,18-19,23H,7-11H2,1-5H3/t16-,18-,19+,20-,21-/m1/s1
• InChI Key: CSMSQWRDDWOVOS-QNDFHXLGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₃
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.06
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL3770046

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7152	71.52%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7905	79.05%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.8516	85.16%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7460	74.60%
P-glycoprotein inhibitior	-	0.7271	72.71%
P-glycoprotein substrate	-	0.7731	77.31%
CYP3A4 substrate	+	0.6195	61.95%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.8404	84.04%
CYP2C9 inhibition	+	0.6241	62.41%
CYP2C19 inhibition	+	0.5735	57.35%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	+	0.5174	51.74%
CYP2C8 inhibition	-	0.8655	86.55%
CYP inhibitory promiscuity	-	0.8329	83.29%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9520	95.20%
Carcinogenicity (trinary)	Non-required	0.5240	52.40%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9765	97.65%
Skin irritation	+	0.5067	50.67%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8082	80.82%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.6591	65.91%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4570	45.70%
Acute Oral Toxicity (c)	III	0.4823	48.23%
Estrogen receptor binding	+	0.6815	68.15%
Androgen receptor binding	+	0.5828	58.28%
Thyroid receptor binding	+	0.7420	74.20%
Glucocorticoid receptor binding	+	0.7492	74.92%
Aromatase binding	-	0.4865	48.65%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6162	61.62%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9889	98.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.90%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.25%	95.50%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.02%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.27%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127026239
• LOTUS: LTS0137030
• wikiData: Q77572433