Dorsilurin E

Details

• Internal ID: 3a9a92a0-a833-4d13-b4c9-2c0d76f4ade8
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: (4Z)-4-(5,5,11,11,17,17-hexamethyl-6,12,16,22-tetraoxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),8(13),15(20)-tetraen-21-ylidene)-3-hydroxycyclohexa-2,5-dien-1-one
• InChI: InChI=1S/C30H34O6/c1-28(2)13-10-19-24(34-28)20-11-14-30(5,6)36-27(20)22-25(19)33-23(17-8-7-16(31)15-21(17)32)18-9-12-29(3,4)35-26(18)22/h7-8,15,32H,9-14H2,1-6H3/b23-17-
• InChI Key: QSELLQGMFWFVJL-QJOMJCCJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₆
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.23553880 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 6.42
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• LMPK12111509

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.5323	53.23%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8386	83.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8769	87.69%
OATP1B3 inhibitior	+	0.9608	96.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9810	98.10%
P-glycoprotein inhibitior	+	0.7656	76.56%
P-glycoprotein substrate	-	0.7844	78.44%
CYP3A4 substrate	+	0.6444	64.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8421	84.21%
CYP3A4 inhibition	-	0.5577	55.77%
CYP2C9 inhibition	-	0.5209	52.09%
CYP2C19 inhibition	+	0.5335	53.35%
CYP2D6 inhibition	-	0.8654	86.54%
CYP1A2 inhibition	-	0.6548	65.48%
CYP2C8 inhibition	-	0.6247	62.47%
CYP inhibitory promiscuity	-	0.6135	61.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9418	94.18%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.6688	66.88%
Skin irritation	-	0.6618	66.18%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.5737	57.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7619	76.19%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	+	0.6621	66.21%
skin sensitisation	-	0.7324	73.24%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5579	55.79%
Acute Oral Toxicity (c)	III	0.5545	55.45%
Estrogen receptor binding	+	0.8425	84.25%
Androgen receptor binding	+	0.7573	75.73%
Thyroid receptor binding	+	0.6553	65.53%
Glucocorticoid receptor binding	+	0.8231	82.31%
Aromatase binding	+	0.7065	70.65%
PPAR gamma	+	0.8101	81.01%
Honey bee toxicity	-	0.8586	85.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	98.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.81%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.22%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.32%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.67%	90.17%
CHEMBL2581	P07339	Cathepsin D	85.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.08%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.98%	96.38%
CHEMBL1871	P10275	Androgen Receptor	81.54%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.13%	94.00%

Plants that contains it

• Dorstenia psilurus

Cross-Links

• PubChem: 15478906
• LOTUS: LTS0045182
• wikiData: Q76506664