bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate

Details

• Internal ID: 6782e83c-be31-44ca-b4ff-73eddb6128e4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
• IUPAC Name: bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl] (2E,6E)-2,6-dimethylocta-2,6-dienedioate
• InChI: InChI=1S/C32H52N2O4/c1-19(12-31(35)37-29-13-25-21(3)15-33(7)17-27(25)23(29)5)10-9-11-20(2)32(36)38-30-14-26-22(4)16-34(8)18-28(26)24(30)6/h11-12,21-30H,9-10,13-18H2,1-8H3/b19-12+,20-11+/t21-,22-,23-,24-,25-,26-,27-,28-,29+,30+/m0/s1
• InChI Key: SNACZJFGFSJVFX-OYERZMFVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂N₂O₄
• Molecular Weight: 528.80 g/mol
• Exact Mass: 528.39270814 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 5.19
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8346	83.46%
Caco-2	-	0.6455	64.55%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7477	74.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	0.6809	68.09%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9492	94.92%
P-glycoprotein inhibitior	+	0.8250	82.50%
P-glycoprotein substrate	-	0.5000	50.00%
CYP3A4 substrate	+	0.6464	64.64%
CYP2C9 substrate	-	0.5906	59.06%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.8229	82.29%
CYP2C9 inhibition	-	0.9101	91.01%
CYP2C19 inhibition	-	0.9091	90.91%
CYP2D6 inhibition	-	0.8136	81.36%
CYP1A2 inhibition	-	0.7875	78.75%
CYP2C8 inhibition	-	0.8481	84.81%
CYP inhibitory promiscuity	-	0.8905	89.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9268	92.68%
Skin irritation	-	0.7500	75.00%
Skin corrosion	-	0.9226	92.26%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6511	65.11%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8727	87.27%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7430	74.30%
Acute Oral Toxicity (c)	III	0.7023	70.23%
Estrogen receptor binding	+	0.7272	72.72%
Androgen receptor binding	+	0.5834	58.34%
Thyroid receptor binding	+	0.5213	52.13%
Glucocorticoid receptor binding	+	0.6458	64.58%
Aromatase binding	+	0.6402	64.02%
PPAR gamma	+	0.6720	67.20%
Honey bee toxicity	-	0.5782	57.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6845	68.45%
Fish aquatic toxicity	+	0.9089	90.89%

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	98.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.03%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.61%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.28%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.66%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.72%	91.11%

Plants that contains it

• Incarvillea sinensis

Cross-Links

• PubChem: 10414603
• LOTUS: LTS0089443
• wikiData: Q105256272