Precocene II

Details

• Internal ID: d0c8b2d3-fa1a-4d86-b1ac-fd512b55ac7d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6,7-dimethoxy-2,2-dimethylchromene
• SMILES (Canonical): CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
• SMILES (Isomeric): CC1(C=CC2=CC(=C(C=C2O1)OC)OC)C
• InChI: InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3
• InChI Key: PTIDGSWTMLSGAH-UHFFFAOYSA-N
• Popularity: 247 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 644-06-4
• Ageratochromene
• Precocene 2
• 6,7-Dimethoxy-2,2-dimethyl-2H-chromene
• PRICOCENE II
• 6,7-dimethoxy-2,2-dimethylchromene
• Precocen 2
• 2H-1-BENZOPYRAN, 6,7-DIMETHOXY-2,2-DIMETHYL-
• 6,7-Dimethoxy-2,2-dimethyl2H-1-benzopyran
• 6,7-Dimethoxy-2,2-dimethyl-2H-benzo(b)pyran
• BRN 0160683
• AI3-36847
• EINECS 211-408-5
• UNII-1W2R4TRY5H
• NSC 318792
• 1W2R4TRY5H
• CHEBI:35606
• NSC-318792
• 5-17-05-00288 (Beilstein Handbook Reference)
• Preconene II
• Prococene II
• 6,7-Dimethoxy-2,2-dimethyl-2H-1-benzopyran
• SCHEMBL119925
• CHEMBL448964
• DTXSID9060942
• NSC318792
• STL564529
• AKOS024306983
• NCGC00160199-01
• LS-39270
• NCGC00160199-01!PRECOCENE II
• Dimethoxy-2,2-dimethyl-3-chromene, 6,7-
• HY-122940
• 2H-1-Benzopyran,7-dimethoxy-2,2-dimethyl-
• 6,7-Dimethoxy-2,2-dimethyl-2H-chromene #
• CS-0090588
• FT-0632734
• C09018
• Q27104316
• 6,7-dimethoxy-2,2-dimethyl-(2H)-benzopyran (Precocene II )
• InChI=1/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9165	91.65%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6095	60.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9334	93.34%
OATP1B3 inhibitior	+	0.9917	99.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5709	57.09%
P-glycoprotein inhibitior	-	0.9350	93.50%
P-glycoprotein substrate	-	0.8445	84.45%
CYP3A4 substrate	-	0.5383	53.83%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	-	0.5254	52.54%
CYP2C9 inhibition	-	0.7870	78.70%
CYP2C19 inhibition	+	0.8501	85.01%
CYP2D6 inhibition	-	0.7287	72.87%
CYP1A2 inhibition	+	0.9259	92.59%
CYP2C8 inhibition	-	0.6557	65.57%
CYP inhibitory promiscuity	+	0.8070	80.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4760	47.60%
Eye corrosion	-	0.9535	95.35%
Eye irritation	+	0.9135	91.35%
Skin irritation	-	0.7124	71.24%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.5664	56.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3608	36.08%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5737	57.37%
skin sensitisation	-	0.7208	72.08%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5705	57.05%
Acute Oral Toxicity (c)	II	0.4569	45.69%
Estrogen receptor binding	+	0.7056	70.56%
Androgen receptor binding	-	0.8673	86.73%
Thyroid receptor binding	-	0.5534	55.34%
Glucocorticoid receptor binding	-	0.7015	70.15%
Aromatase binding	-	0.5445	54.45%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8938	89.38%

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	93.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.57%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.52%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.53%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.45%	94.00%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.49%	85.30%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.74%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.61%	85.14%

Plants that contains it

• Ageratina prunellifolia
• Ageratum conyzoides
• Ageratum houstonianum
• Artemisia capillaris
• Artemisia scoparia
• Boenninghausenia albiflora
• Calea jamaicensis
• Calea serrata
• Dalbergia odorifera
• Ophryosporus heptanthus
• Stevia ovata

Cross-Links

• PubChem: 12565
• NPASS: NPC194626
• ChEMBL: CHEMBL448964
• LOTUS: LTS0156982
• wikiData: Q27104316