Gliricidin

Details

• Internal ID: f341094b-f0f9-4316-814c-4259312dad6c
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: 3-(3,5-dihydroxy-4-methoxyphenyl)-7-hydroxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1O)C2=COC3=C(C2=O)C=CC(=C3)O)O
• InChI: InChI=1S/C16H12O6/c1-21-16-12(18)4-8(5-13(16)19)11-7-22-14-6-9(17)2-3-10(14)15(11)20/h2-7,17-19H,1H3
• InChI Key: YPSHOHKAIYYZFR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₆
• Molecular Weight: 300.26 g/mol
• Exact Mass: 300.06338810 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• LMPK12050063

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9524	95.24%
Caco-2	+	0.7798	77.98%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6494	64.94%
OATP2B1 inhibitior	+	0.5660	56.60%
OATP1B1 inhibitior	+	0.9471	94.71%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7509	75.09%
P-glycoprotein inhibitior	-	0.8063	80.63%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	+	0.5519	55.19%
CYP2C9 substrate	-	0.8382	83.82%
CYP2D6 substrate	-	0.7720	77.20%
CYP3A4 inhibition	+	0.7348	73.48%
CYP2C9 inhibition	+	0.7560	75.60%
CYP2C19 inhibition	+	0.8648	86.48%
CYP2D6 inhibition	-	0.6993	69.93%
CYP1A2 inhibition	+	0.9218	92.18%
CYP2C8 inhibition	+	0.5619	56.19%
CYP inhibitory promiscuity	+	0.8546	85.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6176	61.76%
Eye corrosion	-	0.9767	97.67%
Eye irritation	+	0.6635	66.35%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9319	93.19%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8135	81.35%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5633	56.33%
Acute Oral Toxicity (c)	III	0.7362	73.62%
Estrogen receptor binding	+	0.9592	95.92%
Androgen receptor binding	+	0.8002	80.02%
Thyroid receptor binding	+	0.7125	71.25%
Glucocorticoid receptor binding	+	0.8347	83.47%
Aromatase binding	+	0.7647	76.47%
PPAR gamma	+	0.6646	66.46%
Honey bee toxicity	-	0.8954	89.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8321	83.21%

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	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.27%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.06%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	89.31%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.96%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.44%	80.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL2535	P11166	Glucose transporter	84.09%	98.75%
CHEMBL1937	Q92769	Histone deacetylase 2	83.48%	94.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.32%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.24%	99.23%
CHEMBL3194	P02766	Transthyretin	81.77%	90.71%

Plants that contains it

• Millettia laurentii

Cross-Links

• PubChem: 15895794
• LOTUS: LTS0151959
• wikiData: Q105351830