Multijuginol

Details

• Internal ID: c71668e1-9842-415b-855f-147d478425df
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 8-prenylated flavones
• IUPAC Name: (12S,15R,16R)-15-hydroxy-8-methoxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,4,7,9-tetraen-6-one
• InChI: InChI=1S/C22H20O6/c1-22(2)20(24)18-17-15(27-21(18)28-22)10-14(25-3)16-12(23)9-13(26-19(16)17)11-7-5-4-6-8-11/h4-10,18,20-21,24H,1-3H3/t18-,20-,21+/m1/s1
• InChI Key: LWPLUSZMJGIFAR-NRSPTQNISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₀O₆
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.12598835 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEBI:184897
• LMPK12110184
• (12S,15R,16R)-15-hydroxy-8-methoxy-14,14-dimethyl-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,4,7,9-tetraen-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.5449	54.49%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7930	79.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9053	90.53%
OATP1B3 inhibitior	+	0.9033	90.33%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8382	83.82%
P-glycoprotein inhibitior	+	0.8578	85.78%
P-glycoprotein substrate	-	0.7283	72.83%
CYP3A4 substrate	+	0.6153	61.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8092	80.92%
CYP3A4 inhibition	+	0.7769	77.69%
CYP2C9 inhibition	-	0.5344	53.44%
CYP2C19 inhibition	+	0.6326	63.26%
CYP2D6 inhibition	-	0.7549	75.49%
CYP1A2 inhibition	-	0.7986	79.86%
CYP2C8 inhibition	+	0.6694	66.94%
CYP inhibitory promiscuity	+	0.5080	50.80%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.4918	49.18%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.7754	77.54%
Skin irritation	-	0.7947	79.47%
Skin corrosion	-	0.9665	96.65%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5300	53.00%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.4649	46.49%
Acute Oral Toxicity (c)	III	0.4662	46.62%
Estrogen receptor binding	+	0.8965	89.65%
Androgen receptor binding	+	0.8039	80.39%
Thyroid receptor binding	+	0.7045	70.45%
Glucocorticoid receptor binding	+	0.8362	83.62%
Aromatase binding	+	0.7303	73.03%
PPAR gamma	+	0.8328	83.28%
Honey bee toxicity	-	0.6421	64.21%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9616	96.16%

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	98.36%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.08%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.36%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.54%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.79%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.46%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.99%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.35%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.81%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.22%	96.09%

Plants that contains it

• Tephrosia multijuga

Cross-Links

• PubChem: 44257644
• LOTUS: LTS0162338
• wikiData: Q76546335