3-Teracrylmelazolide B

Details

• Internal ID: b487f470-ce04-4746-aced-4329e156ea50
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: [(3aS,5R,7aR)-4,4,7a-trimethyl-2-oxo-3a,5-dihydro-3H-1-benzofuran-5-yl] 3,4-dimethylpent-3-enoate
• SMILES (Canonical): CC(=C(C)CC(=O)OC1C=CC2(C(C1(C)C)CC(=O)O2)C)C
• SMILES (Isomeric): CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)C)C
• InChI: InChI=1S/C18H26O4/c1-11(2)12(3)9-15(19)21-14-7-8-18(6)13(17(14,4)5)10-16(20)22-18/h7-8,13-14H,9-10H2,1-6H3/t13-,14+,18+/m0/s1
• InChI Key: CCDSUOOQSHYTJB-PMUMKWKESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5982	59.82%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6627	66.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7814	78.14%
OATP1B3 inhibitior	+	0.8077	80.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5197	51.97%
P-glycoprotein inhibitior	-	0.6659	66.59%
P-glycoprotein substrate	-	0.7271	72.71%
CYP3A4 substrate	+	0.6069	60.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.6399	63.99%
CYP2C9 inhibition	-	0.8700	87.00%
CYP2C19 inhibition	-	0.8453	84.53%
CYP2D6 inhibition	-	0.9513	95.13%
CYP1A2 inhibition	-	0.7447	74.47%
CYP2C8 inhibition	-	0.7252	72.52%
CYP inhibitory promiscuity	-	0.6240	62.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8517	85.17%
Carcinogenicity (trinary)	Non-required	0.5221	52.21%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.6282	62.82%
Skin irritation	-	0.5852	58.52%
Skin corrosion	-	0.8964	89.64%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5263	52.63%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5936	59.36%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6342	63.42%
Acute Oral Toxicity (c)	III	0.6907	69.07%
Estrogen receptor binding	+	0.7743	77.43%
Androgen receptor binding	-	0.4813	48.13%
Thyroid receptor binding	+	0.6147	61.47%
Glucocorticoid receptor binding	+	0.5542	55.42%
Aromatase binding	+	0.6073	60.73%
PPAR gamma	+	0.6472	64.72%
Honey bee toxicity	-	0.6800	68.00%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6450	64.50%
Fish aquatic toxicity	+	0.9873	98.73%

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	98.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.92%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.56%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	84.50%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.39%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.94%	91.19%
CHEMBL299	P17252	Protein kinase C alpha	82.77%	98.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.46%	97.09%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 5321813
• NPASS: NPC152763
• LOTUS: LTS0153987
• wikiData: Q104953180