Preussomerin E

Details

• Internal ID: aad86fcd-aa2e-4cc0-b54b-4971d153e6e4
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1S,2R,4S,12R,15S)-7,15-dihydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaen-5-one
• SMILES (Canonical): C1=CC2=C3C(=C1)OC45C6C(O6)C(=O)C7=C(C=CC(=C74)OC3(O5)C=CC2O)O
• SMILES (Isomeric): C1=CC2=C3C(=C1)O[C@@]45[C@H]6[C@H](O6)C(=O)C7=C(C=CC(=C74)O[C@@]3(O5)C=C[C@@H]2O)O
• InChI: InChI=1S/C20H12O7/c21-9-6-7-19-14-8(9)2-1-3-11(14)26-20(27-19)15-12(25-19)5-4-10(22)13(15)16(23)17-18(20)24-17/h1-7,9,17-18,21-22H/t9-,17+,18+,19+,20-/m0/s1
• InChI Key: OBZXRUYSZXAANO-NDMITINESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₂O₇
• Molecular Weight: 364.30 g/mol
• Exact Mass: 364.05830272 g/mol
• Topological Polar Surface Area (TPSA): 97.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL3934297

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9451	94.51%
Caco-2	-	0.6491	64.91%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6415	64.15%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9379	93.79%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6001	60.01%
P-glycoprotein inhibitior	-	0.5596	55.96%
P-glycoprotein substrate	-	0.7941	79.41%
CYP3A4 substrate	+	0.6230	62.30%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	-	0.8466	84.66%
CYP3A4 inhibition	-	0.7207	72.07%
CYP2C9 inhibition	-	0.7237	72.37%
CYP2C19 inhibition	-	0.6201	62.01%
CYP2D6 inhibition	-	0.8831	88.31%
CYP1A2 inhibition	-	0.8954	89.54%
CYP2C8 inhibition	-	0.5869	58.69%
CYP inhibitory promiscuity	-	0.7991	79.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5740	57.40%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.4941	49.41%
Skin irritation	+	0.5179	51.79%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7944	79.44%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.6639	66.39%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8728	87.28%
Acute Oral Toxicity (c)	II	0.5200	52.00%
Estrogen receptor binding	+	0.8312	83.12%
Androgen receptor binding	+	0.7258	72.58%
Thyroid receptor binding	+	0.6667	66.67%
Glucocorticoid receptor binding	+	0.7718	77.18%
Aromatase binding	+	0.6940	69.40%
PPAR gamma	+	0.8567	85.67%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9553	95.53%

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	98.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.16%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.91%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.28%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.94%	99.23%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.67%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.61%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.49%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10384141
• LOTUS: LTS0109594
• wikiData: Q77379647