Oxytropisoflavan B

Details

• Internal ID: c64c3434-b487-4a72-b07b-62781f40138c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: (3R,4aS)-4a-hydroxy-3-(2-hydroxy-3,4-dimethoxyphenyl)-3,4,5,6-tetrahydro-2H-chromen-7-one
• SMILES (Canonical): COC1=C(C(=C(C=C1)C2CC3(CCC(=O)C=C3OC2)O)O)OC
• SMILES (Isomeric): COC1=C(C(=C(C=C1)[C@H]2C[C@]3(CCC(=O)C=C3OC2)O)O)OC
• InChI: InChI=1S/C17H20O6/c1-21-13-4-3-12(15(19)16(13)22-2)10-8-17(20)6-5-11(18)7-14(17)23-9-10/h3-4,7,10,19-20H,5-6,8-9H2,1-2H3/t10-,17-/m0/s1
• InChI Key: WOKRCELVQNEUAD-BTDLBPIBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• CHEMBL1215436

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.6966	69.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9017	90.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9266	92.66%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8792	87.92%
BSEP inhibitior	+	0.6805	68.05%
P-glycoprotein inhibitior	-	0.7026	70.26%
P-glycoprotein substrate	-	0.7243	72.43%
CYP3A4 substrate	+	0.6535	65.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.7948	79.48%
CYP2C9 inhibition	-	0.7809	78.09%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.7452	74.52%
CYP1A2 inhibition	+	0.6463	64.63%
CYP2C8 inhibition	+	0.4680	46.80%
CYP inhibitory promiscuity	-	0.7573	75.73%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.7622	76.22%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6109	61.09%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5190	51.90%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.3081	30.81%
Estrogen receptor binding	+	0.8374	83.74%
Androgen receptor binding	+	0.5590	55.90%
Thyroid receptor binding	+	0.6976	69.76%
Glucocorticoid receptor binding	+	0.6905	69.05%
Aromatase binding	+	0.5850	58.50%
PPAR gamma	+	0.5578	55.78%
Honey bee toxicity	-	0.8982	89.82%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5051	50.51%
Fish aquatic toxicity	+	0.9229	92.29%

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	98.14%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.10%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.59%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.25%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.77%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.70%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.24%	94.75%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.05%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.85%	85.14%
CHEMBL2535	P11166	Glucose transporter	80.72%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.34%	91.19%

Plants that contains it

• Abies alba
• Abies pinsapo subsp. marocana
• Ampelocera edentula
• Angelica acutiloba
• Arnica mollis
• Brassica carinata
• Bryonia alba
• Carpha glomerata
• Croton gratissimus
• Cyanostegia angustifolia
• Dactylorhiza viridis
• Diplopterygium glaucum
• Eucalyptus resinifera
• Euphrasia nana
• Eurycoma harmandiana
• Ixeris japonica
• Lysimachia fordiana
• Orthosiphon aristatus
• Oxytropis falcata
• Pterolobium hexapetalum
• Ranunculus asiaticus
• Remirea maritima
• Sinapis alba
• Solanum lanceolatum
• Viburnum erubescens
• Wikstroemia indica
• Xanthorhiza simplicissima

Cross-Links

• PubChem: 46918734
• NPASS: NPC30720
• LOTUS: LTS0217366
• wikiData: Q105309559