(12-Acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-18-yl) acetate

Details

• Internal ID: aaf99a8e-87f8-4980-864f-304507f361fb
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (12-acetyloxy-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,13-dien-18-yl) acetate
• SMILES (Canonical): CC1=C2C(CC3C4(C(CC(C35C2O5)OC(=O)C)C(C=CC4OC(=O)C)(C)C)C)OC1=O
• SMILES (Isomeric): CC1=C2C(CC3C4(C(CC(C35C2O5)OC(=O)C)C(C=CC4OC(=O)C)(C)C)C)OC1=O
• InChI: InChI=1S/C24H30O7/c1-11-19-14(30-21(11)27)9-16-23(6)15(22(4,5)8-7-17(23)28-12(2)25)10-18(29-13(3)26)24(16)20(19)31-24/h7-8,14-18,20H,9-10H2,1-6H3
• InChI Key: ZHVJRNZAMURVAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₇
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19915329 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.6102	61.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7351	73.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8430	84.30%
OATP1B3 inhibitior	+	0.8651	86.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6038	60.38%
P-glycoprotein inhibitior	+	0.7901	79.01%
P-glycoprotein substrate	-	0.7460	74.60%
CYP3A4 substrate	+	0.6815	68.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8996	89.96%
CYP3A4 inhibition	-	0.7047	70.47%
CYP2C9 inhibition	-	0.8492	84.92%
CYP2C19 inhibition	-	0.7986	79.86%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	-	0.8114	81.14%
CYP2C8 inhibition	-	0.7047	70.47%
CYP inhibitory promiscuity	-	0.7556	75.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4592	45.92%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8614	86.14%
Skin irritation	-	0.6428	64.28%
Skin corrosion	-	0.9041	90.41%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6767	67.67%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	-	0.6546	65.46%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4572	45.72%
Acute Oral Toxicity (c)	III	0.4718	47.18%
Estrogen receptor binding	+	0.8814	88.14%
Androgen receptor binding	+	0.6657	66.57%
Thyroid receptor binding	+	0.7011	70.11%
Glucocorticoid receptor binding	+	0.7271	72.71%
Aromatase binding	+	0.5974	59.74%
PPAR gamma	+	0.7888	78.88%
Honey bee toxicity	-	0.6867	68.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9897	98.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.72%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.32%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.06%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.65%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.97%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.44%	97.14%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.37%	97.09%
CHEMBL5028	O14672	ADAM10	80.48%	97.50%

Plants that contains it

• Suregada aequorea

Cross-Links

• PubChem: 163015615
• LOTUS: LTS0025027
• wikiData: Q105376034