Cyahookerin F

Details

• Internal ID: 85980ed6-4e92-4677-95e5-7c8e5971fb35
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,7R,10aR)-7-methoxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7,10,10a-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
• InChI: InChI=1S/C21H30O3/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/h6,12-13,16,18H,7-11H2,1-5H3/t16-,18-,20-,21-/m1/s1
• InChI Key: MHJIISMBXWZQGF-KRZXBLKESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	+	0.7688	76.88%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7688	76.88%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9676	96.76%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6776	67.76%
P-glycoprotein inhibitior	-	0.5709	57.09%
P-glycoprotein substrate	-	0.7870	78.70%
CYP3A4 substrate	+	0.6033	60.33%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8902	89.02%
CYP2C9 inhibition	-	0.5914	59.14%
CYP2C19 inhibition	-	0.6527	65.27%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.6775	67.75%
CYP2C8 inhibition	-	0.7895	78.95%
CYP inhibitory promiscuity	-	0.8488	84.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9320	93.20%
Carcinogenicity (trinary)	Non-required	0.5081	50.81%
Eye corrosion	-	0.9807	98.07%
Eye irritation	-	0.9351	93.51%
Skin irritation	-	0.5482	54.82%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5930	59.30%
skin sensitisation	-	0.6127	61.27%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6128	61.28%
Acute Oral Toxicity (c)	III	0.5652	56.52%
Estrogen receptor binding	+	0.6147	61.47%
Androgen receptor binding	+	0.6346	63.46%
Thyroid receptor binding	+	0.6894	68.94%
Glucocorticoid receptor binding	+	0.7924	79.24%
Aromatase binding	-	0.5657	56.57%
PPAR gamma	+	0.5576	55.76%
Honey bee toxicity	-	0.6038	60.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.09%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.63%	92.88%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.01%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.61%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.08%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720988
• LOTUS: LTS0165378
• wikiData: Q105163838