9-Hydroxymonocerin

Details

• Internal ID: fb93e404-ee9f-4a74-b059-dbd4169ab101
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (2S,3aR,9bR)-6,9-dihydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
• InChI: InChI=1S/C16H20O7/c1-4-5-7-6-8-13(22-7)9-10(16(19)23-8)12(18)15(21-3)14(20-2)11(9)17/h7-8,13,17-18H,4-6H2,1-3H3/t7-,8+,13-/m0/s1
• InChI Key: PENJPRTUMCYFEC-DAROEXNTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₇
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.12090297 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 16HTQ38T0B
• 30270-62-3
• 5H-Furo(3,2-C)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6,9-dihydroxy-7,8-dimethoxy-2-propyl-
• UNII-16HTQ38T0B

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9486	94.86%
Caco-2	+	0.5394	53.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7069	70.69%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8607	86.07%
OATP1B3 inhibitior	+	0.8105	81.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8559	85.59%
P-glycoprotein inhibitior	-	0.6776	67.76%
P-glycoprotein substrate	-	0.8226	82.26%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	+	0.6290	62.90%
CYP2D6 substrate	-	0.8305	83.05%
CYP3A4 inhibition	-	0.8272	82.72%
CYP2C9 inhibition	-	0.6967	69.67%
CYP2C19 inhibition	-	0.5553	55.53%
CYP2D6 inhibition	-	0.8227	82.27%
CYP1A2 inhibition	+	0.5587	55.87%
CYP2C8 inhibition	-	0.6864	68.64%
CYP inhibitory promiscuity	-	0.5510	55.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4725	47.25%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.7225	72.25%
Skin irritation	-	0.8060	80.60%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	+	0.5692	56.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.6975	69.75%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5773	57.73%
Acute Oral Toxicity (c)	III	0.3940	39.40%
Estrogen receptor binding	+	0.6298	62.98%
Androgen receptor binding	-	0.6165	61.65%
Thyroid receptor binding	+	0.5963	59.63%
Glucocorticoid receptor binding	+	0.8785	87.85%
Aromatase binding	-	0.6239	62.39%
PPAR gamma	+	0.6422	64.22%
Honey bee toxicity	-	0.8683	86.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6032	60.32%
Fish aquatic toxicity	+	0.9361	93.61%

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	95.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.72%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.68%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.22%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.27%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.00%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.50%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.44%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101304433
• LOTUS: LTS0018943
• wikiData: Q105207199