malonganenon D

Details

• Internal ID: 7b9306f0-1955-4ca6-93cf-211aa6b5f87d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-methyl-7-[(2E,6E,10E)-3,7,11,15-tetramethyl-13-oxohexadeca-2,6,10-trienyl]purin-6-one
• SMILES (Canonical): CC(C)CC(=O)CC(=CCCC(=CCCC(=CCN1C=NC2=C1C(=O)N=CN2C)C)C)C
• SMILES (Isomeric): CC(C)CC(=O)C/C(=C/CC/C(=C/CC/C(=C/CN1C=NC2=C1C(=O)N=CN2C)/C)/C)/C
• InChI: InChI=1S/C26H38N4O2/c1-19(2)15-23(31)16-22(5)12-8-10-20(3)9-7-11-21(4)13-14-30-18-27-25-24(30)26(32)28-17-29(25)6/h9,12-13,17-19H,7-8,10-11,14-16H2,1-6H3/b20-9+,21-13+,22-12+
• InChI Key: CGWOILKMTWPLES-JASPXPHPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈N₄O₂
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.29947647 g/mol
• Topological Polar Surface Area (TPSA): 67.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.53
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• CHEMBL229265

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	-	0.6474	64.74%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6752	67.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9011	90.11%
OATP1B3 inhibitior	+	0.9391	93.91%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8837	88.37%
P-glycoprotein inhibitior	+	0.7340	73.40%
P-glycoprotein substrate	-	0.5159	51.59%
CYP3A4 substrate	+	0.5516	55.16%
CYP2C9 substrate	-	0.5680	56.80%
CYP2D6 substrate	-	0.8860	88.60%
CYP3A4 inhibition	-	0.8947	89.47%
CYP2C9 inhibition	-	0.6473	64.73%
CYP2C19 inhibition	-	0.7380	73.80%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	+	0.6913	69.13%
CYP2C8 inhibition	-	0.8261	82.61%
CYP inhibitory promiscuity	-	0.6861	68.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6502	65.02%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8301	83.01%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8580	85.80%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6538	65.38%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	+	0.6040	60.40%
Androgen receptor binding	+	0.5505	55.05%
Thyroid receptor binding	+	0.7231	72.31%
Glucocorticoid receptor binding	+	0.5875	58.75%
Aromatase binding	+	0.6029	60.29%
PPAR gamma	+	0.6303	63.03%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.7670	76.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.74%	85.14%
CHEMBL2581	P07339	Cathepsin D	96.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	96.19%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.30%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.75%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.11%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.14%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.47%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.60%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16756429
• LOTUS: LTS0157228
• wikiData: Q104958346