Promalabaricone B

Details

• Internal ID: 2b7cfd1e-ec25-4f48-b427-3a5f56c5d2e6
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 5-hydroxy-2-[1-hydroxy-9-(4-hydroxyphenyl)nonylidene]cyclohexane-1,3-dione
• InChI: InChI=1S/C21H28O5/c22-16-11-9-15(10-12-16)7-5-3-1-2-4-6-8-18(24)21-19(25)13-17(23)14-20(21)26/h9-12,17,22-24H,1-8,13-14H2
• InChI Key: AMIMHEKPXKEEDK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.19367399 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	-	0.6589	65.89%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9225	92.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5855	58.55%
P-glycoprotein inhibitior	-	0.5512	55.12%
P-glycoprotein substrate	-	0.7239	72.39%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8122	81.22%
CYP3A4 inhibition	+	0.5147	51.47%
CYP2C9 inhibition	-	0.7694	76.94%
CYP2C19 inhibition	-	0.6493	64.93%
CYP2D6 inhibition	-	0.8869	88.69%
CYP1A2 inhibition	-	0.7931	79.31%
CYP2C8 inhibition	-	0.5912	59.12%
CYP inhibitory promiscuity	-	0.7509	75.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8239	82.39%
Carcinogenicity (trinary)	Non-required	0.6425	64.25%
Eye corrosion	-	0.9844	98.44%
Eye irritation	+	0.6406	64.06%
Skin irritation	-	0.7132	71.32%
Skin corrosion	-	0.9631	96.31%
Ames mutagenesis	-	0.6886	68.86%
Human Ether-a-go-go-Related Gene inhibition	+	0.7082	70.82%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.6310	63.10%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7151	71.51%
Acute Oral Toxicity (c)	III	0.6165	61.65%
Estrogen receptor binding	+	0.8806	88.06%
Androgen receptor binding	+	0.7510	75.10%
Thyroid receptor binding	+	0.6445	64.45%
Glucocorticoid receptor binding	+	0.6150	61.50%
Aromatase binding	-	0.6142	61.42%
PPAR gamma	+	0.8545	85.45%
Honey bee toxicity	-	0.8588	85.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5947	59.47%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.84%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.83%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.04%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.86%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.70%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.24%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.01%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.42%	95.89%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.61%	96.25%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.46%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.33%	97.09%

Plants that contains it

• Myristica maingayi

Cross-Links

• PubChem: 10361169
• LOTUS: LTS0209015
• wikiData: Q104914650