Himanimide C

Details

• Internal ID: 641a72b3-fb86-47bd-81c6-fe38f09f5266
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 3-benzyl-1-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]pyrrole-2,5-dione
• SMILES (Canonical): CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)N(C2=O)O)CC3=CC=CC=C3)C
• SMILES (Isomeric): CC(=CCOC1=CC=C(C=C1)C2=C(C(=O)N(C2=O)O)CC3=CC=CC=C3)C
• InChI: InChI=1S/C22H21NO4/c1-15(2)12-13-27-18-10-8-17(9-11-18)20-19(21(24)23(26)22(20)25)14-16-6-4-3-5-7-16/h3-12,26H,13-14H2,1-2H3
• InChI Key: LMZRDHJKZVVPFJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₁NO₄
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.14705815 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• SCHEMBL19411256
• 3-benzyl-1-hydroxy-4-[4-(3-methylbut-2-enoxy)phenyl]pyrrole-2,5-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9746	97.46%
Caco-2	-	0.5711	57.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7531	75.31%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9567	95.67%
P-glycoprotein inhibitior	+	0.7693	76.93%
P-glycoprotein substrate	-	0.9294	92.94%
CYP3A4 substrate	+	0.5660	56.60%
CYP2C9 substrate	+	0.8032	80.32%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.9018	90.18%
CYP2C9 inhibition	-	0.5475	54.75%
CYP2C19 inhibition	-	0.6105	61.05%
CYP2D6 inhibition	-	0.8531	85.31%
CYP1A2 inhibition	-	0.6246	62.46%
CYP2C8 inhibition	+	0.5641	56.41%
CYP inhibitory promiscuity	+	0.6892	68.92%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.4948	49.48%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.9015	90.15%
Skin irritation	-	0.7790	77.90%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4018	40.18%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.6784	67.84%
skin sensitisation	-	0.8413	84.13%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6928	69.28%
Nephrotoxicity	+	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.6324	63.24%
Estrogen receptor binding	+	0.8920	89.20%
Androgen receptor binding	+	0.8645	86.45%
Thyroid receptor binding	+	0.6083	60.83%
Glucocorticoid receptor binding	+	0.8463	84.63%
Aromatase binding	+	0.7482	74.82%
PPAR gamma	+	0.8195	81.95%
Honey bee toxicity	-	0.8405	84.05%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9918	99.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.97%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.18%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.48%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.49%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.11%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.77%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.88%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.42%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.42%	94.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.23%	95.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11726221
• LOTUS: LTS0247401
• wikiData: Q105154216