15,18-Dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

Details

• Internal ID: c8498b97-a243-4f61-bb14-0ce3269f1713
• Taxonomy: Phenylpropanoids and polyketides > Sterigmatocystins
• IUPAC Name: 15,18-dihydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one
• InChI: InChI=1S/C18H12O7/c1-22-10-6-11-12(7-4-5-23-18(7)24-11)17-14(10)15(21)13-8(19)2-3-9(20)16(13)25-17/h2-7,18-20H,1H3
• InChI Key: DLFUWLRKJWSZMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂O₇
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.05830272 g/mol
• Topological Polar Surface Area (TPSA): 94.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9836	98.36%
Caco-2	-	0.6045	60.45%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7332	73.32%
OATP2B1 inhibitior	-	0.7103	71.03%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7827	78.27%
P-glycoprotein inhibitior	+	0.6714	67.14%
P-glycoprotein substrate	-	0.8170	81.70%
CYP3A4 substrate	+	0.5698	56.98%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	+	0.6387	63.87%
CYP2C9 inhibition	+	0.6854	68.54%
CYP2C19 inhibition	+	0.8840	88.40%
CYP2D6 inhibition	+	0.6649	66.49%
CYP1A2 inhibition	+	0.7936	79.36%
CYP2C8 inhibition	+	0.5600	56.00%
CYP inhibitory promiscuity	+	0.7921	79.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.6164	61.64%
Eye corrosion	-	0.9697	96.97%
Eye irritation	-	0.5597	55.97%
Skin irritation	-	0.6464	64.64%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	+	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7536	75.36%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	+	0.5947	59.47%
skin sensitisation	-	0.7635	76.35%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6208	62.08%
Acute Oral Toxicity (c)	II	0.5401	54.01%
Estrogen receptor binding	+	0.8716	87.16%
Androgen receptor binding	+	0.7277	72.77%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	+	0.8310	83.10%
PPAR gamma	+	0.8143	81.43%
Honey bee toxicity	-	0.8274	82.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5751	57.51%
Fish aquatic toxicity	+	0.9371	93.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.56%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.55%	89.00%
CHEMBL3194	P02766	Transthyretin	88.60%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.47%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.16%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.45%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL2535	P11166	Glucose transporter	81.32%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.73%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.56%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 77146728
• LOTUS: LTS0198867
• wikiData: Q103818492