Precocene I

Details

• Internal ID: df0ebc1b-4d3c-4379-8ae4-132e73f00373
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans > Precocenes
• IUPAC Name: 7-methoxy-2,2-dimethylchromene
• SMILES (Canonical): CC1(C=CC2=C(O1)C=C(C=C2)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=C(C=C2)OC)C
• InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3
• InChI Key: CPTJXGLQLVPIGP-UHFFFAOYSA-N
• Popularity: 135 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₂
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 17598-02-6
• 7-methoxy-2,2-dimethyl-2H-chromene
• Precocene 1
• 7-Methoxy-2,2-dimethylchromene
• PRICOCENE I
• 6-Demethoxyageratochromene
• Demethoxyageratochromene
• 7-Methoxy-2,2-dimethyl-3-chromene
• 2,2-Dimethyl-7-methoxy-2H-1-benzopyran
• 2H-1-Benzopyran, 7-methoxy-2,2-dimethyl-
• NSC 318791
• EINECS 241-566-0
• UNII-25HLF91DGR
• 2H-1-BENZOPYRAN, 2,2-DIMETHYL-7-METHOXY-
• BRN 0133917
• 25HLF91DGR
• AI3-36846
• CHEBI:8368
• NSC-318791
• 2,2-Dimethyl-2H-chromen-7-yl methyl ether
• Prococene I
• Precocene I, 99%
• DIBUTYLCHLORENDATE
• bmse000754
• SCHEMBL118080
• CHEMBL451866
• DTXSID2037261
• MFCD00006818
• NSC318791
• AKOS006229098
• SB67357
• AS-42606
• LS-39272
• FT-0637570
• 2,2-Dimethyl-2H-chromen-7-yl methyl ether #
• C09017
• 7-METHOXY-2,2-DIMETHYL-2H-1-BENZOPYRAN
• Q27108062
• InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.9411	94.11%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6309	63.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9884	98.84%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6634	66.34%
P-glycoprotein inhibitior	-	0.9602	96.02%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	-	0.5328	53.28%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	-	0.7837	78.37%
CYP2C9 inhibition	-	0.5737	57.37%
CYP2C19 inhibition	+	0.8767	87.67%
CYP2D6 inhibition	-	0.7333	73.33%
CYP1A2 inhibition	+	0.9134	91.34%
CYP2C8 inhibition	-	0.5756	57.56%
CYP inhibitory promiscuity	+	0.7695	76.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9013	90.13%
Carcinogenicity (trinary)	Non-required	0.5337	53.37%
Eye corrosion	-	0.9198	91.98%
Eye irritation	+	0.9817	98.17%
Skin irritation	-	0.7429	74.29%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4377	43.77%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.8811	88.11%
skin sensitisation	-	0.5678	56.78%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5417	54.17%
Acute Oral Toxicity (c)	III	0.5690	56.90%
Estrogen receptor binding	+	0.6904	69.04%
Androgen receptor binding	-	0.6264	62.64%
Thyroid receptor binding	-	0.7638	76.38%
Glucocorticoid receptor binding	-	0.8363	83.63%
Aromatase binding	-	0.6877	68.77%
PPAR gamma	-	0.7963	79.63%
Honey bee toxicity	-	0.9375	93.75%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.7959	79.59%

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	97.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL4208	P20618	Proteasome component C5	92.06%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	90.48%	92.51%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.64%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.20%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.49%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	82.81%	93.31%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.96%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.27%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.14%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Abrus precatorius
• Ageratina prunellifolia
• Ageratum conyzoides
• Ageratum houstonianum
• Artemisia capillaris
• Aspilia africana
• Bidens pilosa

Cross-Links

• PubChem: 28619
• NPASS: NPC106141
• ChEMBL: CHEMBL451866
• LOTUS: LTS0128290
• wikiData: Q27108062