Daurichromene D

Details

• Internal ID: 3e0d5136-2ce9-4f02-b250-ae4053d69d2e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol
• InChI: InChI=1S/C22H30O3/c1-16(7-5-8-17(2)15-23)9-6-11-22(4)12-10-19-20(24)13-18(3)14-21(19)25-22/h8-10,12-14,23-24H,5-7,11,15H2,1-4H3/b16-9+,17-8+/t22-/m1/s1
• InChI Key: MYAKCCHNPIRCLY-PSMGVCQDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₃
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• (2R)-2-((3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl)-2,7-dimethylchromen-5-ol
• (2R)-2-[(3E,7E)-9-hydroxy-4,8-dimethylnona-3,7-dienyl]-2,7-dimethylchromen-5-ol
• RefChem:131009
• CHEMBL487803

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.6383	63.83%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6819	68.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8604	86.04%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8894	88.94%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7230	72.30%
CYP3A4 substrate	+	0.5857	58.57%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	+	0.3652	36.52%
CYP3A4 inhibition	-	0.5776	57.76%
CYP2C9 inhibition	-	0.7668	76.68%
CYP2C19 inhibition	-	0.5059	50.59%
CYP2D6 inhibition	-	0.8546	85.46%
CYP1A2 inhibition	+	0.6752	67.52%
CYP2C8 inhibition	+	0.4885	48.85%
CYP inhibitory promiscuity	+	0.5431	54.31%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6739	67.39%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8885	88.85%
Skin irritation	-	0.7639	76.39%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.6444	64.44%
Human Ether-a-go-go-Related Gene inhibition	+	0.7582	75.82%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7174	71.74%
Acute Oral Toxicity (c)	III	0.6670	66.70%
Estrogen receptor binding	+	0.8067	80.67%
Androgen receptor binding	-	0.5292	52.92%
Thyroid receptor binding	+	0.8087	80.87%
Glucocorticoid receptor binding	+	0.5692	56.92%
Aromatase binding	+	0.8056	80.56%
PPAR gamma	+	0.9154	91.54%
Honey bee toxicity	-	0.8594	85.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9613	96.13%

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	98.96%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.85%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.12%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.85%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.41%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.09%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.12%	90.71%

Plants that contains it

• Rhododendron dauricum

Cross-Links

• PubChem: 10427504
• NPASS: NPC212965
• LOTUS: LTS0060830
• wikiData: Q105174744