Cudraphenone D

Details

• Internal ID: 866103c6-cb11-42cc-9a77-6386eab9bb98
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
• SMILES (Canonical): CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC=C1O)C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C
• InChI: InChI=1S/C23H26O5/c1-13(2)8-10-15-16(6-5-7-18(15)24)22(27)21-20(26)12-19(25)17(23(21)28)11-9-14(3)4/h5-9,12,24-26,28H,10-11H2,1-4H3
• InChI Key: RJRXEFUEAJKCQJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₅
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.17802393 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

• CHEMBL458135
• [3-hydroxy-2-(3-methylbut-2-enyl)phenyl]-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
• 327041-72-5
• Methanone, [3-hydroxy-2-(3-methyl-2-butenyl)phenyl][2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.6416	64.16%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7934	79.34%
OATP2B1 inhibitior	+	0.5793	57.93%
OATP1B1 inhibitior	+	0.8825	88.25%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6504	65.04%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7717	77.17%
CYP3A4 substrate	-	0.5655	56.55%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.8050	80.50%
CYP3A4 inhibition	+	0.5746	57.46%
CYP2C9 inhibition	+	0.9246	92.46%
CYP2C19 inhibition	+	0.9412	94.12%
CYP2D6 inhibition	-	0.7114	71.14%
CYP1A2 inhibition	+	0.9313	93.13%
CYP2C8 inhibition	-	0.6718	67.18%
CYP inhibitory promiscuity	+	0.9233	92.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7872	78.72%
Carcinogenicity (trinary)	Non-required	0.7577	75.77%
Eye corrosion	-	0.9895	98.95%
Eye irritation	+	0.6900	69.00%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6540	65.40%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6235	62.35%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7602	76.02%
Acute Oral Toxicity (c)	III	0.7107	71.07%
Estrogen receptor binding	+	0.9316	93.16%
Androgen receptor binding	+	0.6483	64.83%
Thyroid receptor binding	+	0.5945	59.45%
Glucocorticoid receptor binding	+	0.8448	84.48%
Aromatase binding	+	0.6814	68.14%
PPAR gamma	+	0.9437	94.37%
Honey bee toxicity	-	0.9540	95.40%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.78%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.39%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.66%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.52%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%

Plants that contains it

• Maclura cochinchinensis

Cross-Links

• PubChem: 509243
• NPASS: NPC166480
• LOTUS: LTS0024370
• wikiData: Q105237746