Anteaglonialide D

Details

• Internal ID: 7866e179-a7a3-487f-9d8e-11515bf9ea31
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: (5R)-5-[(1'S,5'S)-5'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,2'-cyclohex-3-ene]-1'-yl]oxolan-2-one
• SMILES (Canonical): C1CC(=O)OC1C2CC(C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O
• SMILES (Isomeric): C1CC(=O)O[C@H]1[C@@H]2C[C@@H](C=CC23OC4=CC=CC5=C4C(=CC=C5)O3)O
• InChI: InChI=1S/C20H18O5/c21-13-9-10-20(14(11-13)15-7-8-18(22)23-15)24-16-5-1-3-12-4-2-6-17(25-20)19(12)16/h1-6,9-10,13-15,21H,7-8,11H2/t13-,14+,15-/m1/s1
• InChI Key: AQOLAZCVFPULBQ-QLFBSQMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9890	98.90%
Caco-2	-	0.6609	66.09%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6915	69.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6358	63.58%
P-glycoprotein inhibitior	-	0.6169	61.69%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	+	0.5897	58.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8073	80.73%
CYP3A4 inhibition	+	0.7395	73.95%
CYP2C9 inhibition	-	0.8248	82.48%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.8001	80.01%
CYP1A2 inhibition	-	0.8049	80.49%
CYP2C8 inhibition	-	0.7078	70.78%
CYP inhibitory promiscuity	-	0.8594	85.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Danger	0.3920	39.20%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.9580	95.80%
Skin irritation	-	0.7067	70.67%
Skin corrosion	-	0.9687	96.87%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3690	36.90%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.4526	45.26%
Estrogen receptor binding	+	0.7929	79.29%
Androgen receptor binding	+	0.6725	67.25%
Thyroid receptor binding	-	0.5354	53.54%
Glucocorticoid receptor binding	+	0.6461	64.61%
Aromatase binding	+	0.6339	63.39%
PPAR gamma	+	0.7406	74.06%
Honey bee toxicity	-	0.8338	83.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9608	96.08%

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	98.23%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.31%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.24%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.07%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.70%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.24%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.27%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.37%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132560714
• LOTUS: LTS0012414
• wikiData: Q104916968