Methylhildgardtol B

Details

• Internal ID: 2cd231f7-c415-4de5-b32e-2a5129f978bd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
• IUPAC Name: (2S,4R)-4,5-dimethoxy-8,8-dimethyl-2-phenyl-3,4-dihydro-2H-pyrano[2,3-h]chromene
• InChI: InChI=1S/C22H24O4/c1-22(2)11-10-15-17(26-22)13-19(24-4)20-18(23-3)12-16(25-21(15)20)14-8-6-5-7-9-14/h5-11,13,16,18H,12H2,1-4H3/t16-,18+/m0/s1
• InChI Key: DCNIJWYZTHCFLC-FUHWJXTLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₄
• Molecular Weight: 352.40 g/mol
• Exact Mass: 352.16745924 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• LMPK12020163

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.9355	93.55%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6821	68.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9198	91.98%
OATP1B3 inhibitior	+	0.9765	97.65%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9206	92.06%
P-glycoprotein inhibitior	+	0.6450	64.50%
P-glycoprotein substrate	-	0.6363	63.63%
CYP3A4 substrate	+	0.6078	60.78%
CYP2C9 substrate	+	0.5981	59.81%
CYP2D6 substrate	+	0.3836	38.36%
CYP3A4 inhibition	+	0.6195	61.95%
CYP2C9 inhibition	-	0.7255	72.55%
CYP2C19 inhibition	+	0.7426	74.26%
CYP2D6 inhibition	-	0.7594	75.94%
CYP1A2 inhibition	-	0.5407	54.07%
CYP2C8 inhibition	+	0.6915	69.15%
CYP inhibitory promiscuity	+	0.7015	70.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5034	50.34%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.7146	71.46%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9687	96.87%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8836	88.36%
Micronuclear	-	0.6041	60.41%
Hepatotoxicity	-	0.5676	56.76%
skin sensitisation	-	0.8184	81.84%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	+	0.9095	90.95%
Androgen receptor binding	+	0.7070	70.70%
Thyroid receptor binding	+	0.7991	79.91%
Glucocorticoid receptor binding	+	0.7760	77.60%
Aromatase binding	+	0.5275	52.75%
PPAR gamma	+	0.6537	65.37%
Honey bee toxicity	-	0.7940	79.40%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9435	94.35%

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	96.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.81%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.55%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.39%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.90%	90.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.29%	94.03%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.97%	89.44%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.05%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.74%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.34%	89.00%
CHEMBL2535	P11166	Glucose transporter	80.22%	98.75%

Plants that contains it

• Tephrosia hildebrandtii
• Tephrosia quercetorum

Cross-Links

• PubChem: 21676331
• LOTUS: LTS0091804
• wikiData: Q76512076