(2S)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-5-ol

Details

• Internal ID: 79821cad-2935-4ded-9a48-db62304b1377
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-5-ol
• InChI: InChI=1S/C17H22O2/c1-12(2)6-5-8-17(4)9-7-14-15(18)10-13(3)11-16(14)19-17/h6-7,9-11,18H,5,8H2,1-4H3/t17-/m0/s1
• InChI Key: VZJBWZFFBJMJSD-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8994	89.94%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5464	54.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6062	60.62%
P-glycoprotein inhibitior	-	0.9195	91.95%
P-glycoprotein substrate	-	0.8423	84.23%
CYP3A4 substrate	+	0.5187	51.87%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.4032	40.32%
CYP3A4 inhibition	-	0.7892	78.92%
CYP2C9 inhibition	-	0.6416	64.16%
CYP2C19 inhibition	+	0.6729	67.29%
CYP2D6 inhibition	-	0.7586	75.86%
CYP1A2 inhibition	+	0.6663	66.63%
CYP2C8 inhibition	-	0.6779	67.79%
CYP inhibitory promiscuity	+	0.5662	56.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.5886	58.86%
Skin irritation	-	0.6670	66.70%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5864	58.64%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.7602	76.02%
Estrogen receptor binding	+	0.7257	72.57%
Androgen receptor binding	-	0.6157	61.57%
Thyroid receptor binding	+	0.6490	64.90%
Glucocorticoid receptor binding	-	0.6221	62.21%
Aromatase binding	-	0.4849	48.49%
PPAR gamma	+	0.6777	67.77%
Honey bee toxicity	-	0.8794	87.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8943	89.43%

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	98.79%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.84%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.25%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.85%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.65%	86.33%
CHEMBL4208	P20618	Proteasome component C5	83.60%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.12%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.69%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.17%	85.14%

Plants that contains it

• Rhododendron anthopogon

Cross-Links

• PubChem: 21668221
• LOTUS: LTS0176223
• wikiData: Q105299795