S-dalbergione

Details

• Internal ID: a19d7f0a-2410-416d-bba1-500ca832b2fa
• Taxonomy: Phenylpropanoids and polyketides > Neoflavonoids > Dalbergiones
• IUPAC Name: 2-[(1S)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): C=CC(C1=CC=CC=C1)C2=CC(=O)C=CC2=O
• SMILES (Isomeric): C=C[C@@H](C1=CC=CC=C1)C2=CC(=O)C=CC2=O
• InChI: InChI=1S/C15H12O2/c1-2-13(11-6-4-3-5-7-11)14-10-12(16)8-9-15(14)17/h2-10,13H,1H2/t13-/m0/s1
• InChI Key: GHCDJBVCFINEBQ-ZDUSSCGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₂
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.083729621 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• CHEMBL402209

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7771	77.71%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8115	81.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9614	96.14%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6503	65.03%
P-glycoprotein inhibitior	-	0.9235	92.35%
P-glycoprotein substrate	-	0.9583	95.83%
CYP3A4 substrate	-	0.6301	63.01%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.5777	57.77%
CYP2C19 inhibition	+	0.7484	74.84%
CYP2D6 inhibition	-	0.6648	66.48%
CYP1A2 inhibition	-	0.6118	61.18%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	+	0.7224	72.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5877	58.77%
Carcinogenicity (trinary)	Non-required	0.6265	62.65%
Eye corrosion	-	0.8409	84.09%
Eye irritation	+	0.8266	82.66%
Skin irritation	+	0.5997	59.97%
Skin corrosion	-	0.8807	88.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6797	67.97%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.9456	94.56%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	II	0.4053	40.53%
Estrogen receptor binding	+	0.6262	62.62%
Androgen receptor binding	+	0.6056	60.56%
Thyroid receptor binding	-	0.6799	67.99%
Glucocorticoid receptor binding	+	0.5768	57.68%
Aromatase binding	+	0.7721	77.21%
PPAR gamma	+	0.6739	67.39%
Honey bee toxicity	-	0.7350	73.50%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.50%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.70%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.46%	94.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.94%	96.67%

Plants that contains it

• Dalbergia sissoo

Cross-Links

• PubChem: 44448235
• LOTUS: LTS0023176
• wikiData: Q105008435