Myrochromanol

Details

• Internal ID: 907a02b0-fccd-45db-8bd3-bf31fd03dac4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S,4S)-6-methyl-2-[(E)-prop-1-enyl]-3,4-dihydro-2H-chromen-4-ol
• InChI: InChI=1S/C13H16O2/c1-3-4-10-8-12(14)11-7-9(2)5-6-13(11)15-10/h3-7,10,12,14H,8H2,1-2H3/b4-3+/t10-,12+/m1/s1
• InChI Key: VQTRDZXQXYYUPP-YGEYTSGZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 34338O8Y2H
• UNII-34338O8Y2H
• (2S,4S)-6-Methyl-2-((E)-prop-1-enyl)chroman-4-ol
• 35930-74-6
• 2H-1-Benzopyran-4-ol, 3,4-dihydro-6-methyl-2-(1E)-1-propenyl-, (2S,4S)-
• 2H-1-Benzopyran-4-ol, 3,4-dihydro-6-methyl-2-(1-propenyl)-, (2S-(2alpha(E),4alpha))-
• Q27896932
• 2H-1-BENZOPYRAN-4-OL, 3,4-DIHYDRO-6-METHYL-2-(1-PROPENYL)-, (2S-(2.ALPHA.(E),4.ALPHA.))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.7320	73.20%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4862	48.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9089	90.89%
OATP1B3 inhibitior	+	0.9854	98.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7529	75.29%
P-glycoprotein inhibitior	-	0.9625	96.25%
P-glycoprotein substrate	-	0.8887	88.87%
CYP3A4 substrate	-	0.5730	57.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4820	48.20%
CYP3A4 inhibition	-	0.8385	83.85%
CYP2C9 inhibition	-	0.8383	83.83%
CYP2C19 inhibition	+	0.5693	56.93%
CYP2D6 inhibition	-	0.8936	89.36%
CYP1A2 inhibition	+	0.8960	89.60%
CYP2C8 inhibition	-	0.7914	79.14%
CYP inhibitory promiscuity	-	0.6002	60.02%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.4861	48.61%
Eye corrosion	-	0.9513	95.13%
Eye irritation	-	0.8441	84.41%
Skin irritation	-	0.5710	57.10%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6476	64.76%
Micronuclear	-	0.5441	54.41%
Hepatotoxicity	+	0.5149	51.49%
skin sensitisation	+	0.6908	69.08%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5537	55.37%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	+	0.5294	52.94%
Androgen receptor binding	-	0.6880	68.80%
Thyroid receptor binding	-	0.5165	51.65%
Glucocorticoid receptor binding	-	0.7969	79.69%
Aromatase binding	-	0.7511	75.11%
PPAR gamma	-	0.6342	63.42%
Honey bee toxicity	-	0.8851	88.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.4934	49.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.82%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.67%	85.14%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.61%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102428344
• LOTUS: LTS0207907
• wikiData: Q27896932