(4S,4aS,6aS,7R,11aS,11bS)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,11b-dicarboxylic acid

Details

• Internal ID: ad07235c-74db-4c98-b23a-9bbcd99a562d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4S,4aS,6aS,7R,11aS,11bS)-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4,11b-dicarboxylic acid
• InChI: InChI=1S/C20H26O5/c1-11-12-4-5-16-19(2,17(21)22)7-3-8-20(16,18(23)24)14(12)10-15-13(11)6-9-25-15/h6,9,11-12,14,16H,3-5,7-8,10H2,1-2H3,(H,21,22)(H,23,24)/t11-,12+,14+,16+,19+,20+/m1/s1
• InChI Key: QRMVWXGDIZSPKK-QQLLTZMLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	+	0.6786	67.86%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8314	83.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8540	85.40%
OATP1B3 inhibitior	+	0.9037	90.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	-	0.7733	77.33%
P-glycoprotein inhibitior	-	0.8588	85.88%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	+	0.6354	63.54%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.7781	77.81%
CYP2C9 inhibition	-	0.8807	88.07%
CYP2C19 inhibition	-	0.8961	89.61%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.6304	63.04%
CYP2C8 inhibition	+	0.5594	55.94%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6166	61.66%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9650	96.50%
Skin irritation	-	0.7345	73.45%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6898	68.98%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5802	58.02%
skin sensitisation	-	0.8644	86.44%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7424	74.24%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	+	0.8537	85.37%
Androgen receptor binding	+	0.6661	66.61%
Thyroid receptor binding	+	0.5831	58.31%
Glucocorticoid receptor binding	+	0.8066	80.66%
Aromatase binding	+	0.6838	68.38%
PPAR gamma	-	0.6139	61.39%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	95.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.72%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.58%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.51%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.82%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.27%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.16%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102036350
• LOTUS: LTS0163055
• wikiData: Q105226499