methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

Details

• Internal ID: 5602f245-142b-4a2b-be77-9b16e03255da
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: methyl 4a-formyl-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
• InChI: InChI=1S/C21H26O5/c1-14-5-6-18-20(2,19(24)25-3)8-4-9-21(18,13-22)16(14)11-17(23)15-7-10-26-12-15/h7,10,12-13,16,18H,1,4-6,8-9,11H2,2-3H3
• InChI Key: XGGCXDZIGAYDLY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.5379	53.79%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5427	54.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7570	75.70%
OATP1B3 inhibitior	+	0.8359	83.59%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5957	59.57%
P-glycoprotein inhibitior	-	0.4670	46.70%
P-glycoprotein substrate	-	0.6067	60.67%
CYP3A4 substrate	+	0.6636	66.36%
CYP2C9 substrate	+	0.6189	61.89%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	+	0.6239	62.39%
CYP2C9 inhibition	-	0.7733	77.33%
CYP2C19 inhibition	-	0.6665	66.65%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.5248	52.48%
CYP2C8 inhibition	+	0.6320	63.20%
CYP inhibitory promiscuity	+	0.5811	58.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6218	62.18%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9371	93.71%
Skin irritation	-	0.6904	69.04%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8339	83.39%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7018	70.18%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7351	73.51%
Acute Oral Toxicity (c)	III	0.4659	46.59%
Estrogen receptor binding	+	0.6485	64.85%
Androgen receptor binding	+	0.6598	65.98%
Thyroid receptor binding	+	0.5598	55.98%
Glucocorticoid receptor binding	+	0.6566	65.66%
Aromatase binding	+	0.6156	61.56%
PPAR gamma	+	0.5851	58.51%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.06%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.20%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.36%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.06%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.39%	92.62%
CHEMBL5028	O14672	ADAM10	83.17%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.92%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.63%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.34%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.30%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.03%	100.00%

Plants that contains it

• Sciadopitys verticillata

Cross-Links

• PubChem: 163020706
• LOTUS: LTS0239981
• wikiData: Q105327582