CID 139590448

Details

• Internal ID: 966da748-0413-453c-aab3-a6956ffc3965
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: (10S,11R,12S)-4,9,10,11,12-pentahydroxy-11,12-dihydro-10H-perylen-3-one
• InChI: InChI=1S/C20H14O6/c21-10-4-1-7-8-2-5-12(23)17-14(8)15(18(24)20(26)19(17)25)9-3-6-11(22)16(10)13(7)9/h1-6,18-21,23-26H/t18-,19-,20+/m0/s1
• InChI Key: LYFFSXMYKSNTOT-SLFFLAALSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₆
• Molecular Weight: 350.30 g/mol
• Exact Mass: 350.07903816 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9808	98.08%
Caco-2	-	0.8403	84.03%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5065	50.65%
OATP2B1 inhibitior	-	0.6829	68.29%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	-	0.5688	56.88%
P-glycoprotein inhibitior	-	0.8855	88.55%
P-glycoprotein substrate	-	0.8411	84.11%
CYP3A4 substrate	+	0.5140	51.40%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	+	0.6417	64.17%
CYP2C9 inhibition	+	0.5202	52.02%
CYP2C19 inhibition	-	0.8647	86.47%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	+	0.9345	93.45%
CYP2C8 inhibition	-	0.8016	80.16%
CYP inhibitory promiscuity	+	0.6305	63.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4816	48.16%
Eye corrosion	-	0.9893	98.93%
Eye irritation	+	0.7870	78.70%
Skin irritation	+	0.7484	74.84%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	+	0.8156	81.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.7656	76.56%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	+	0.8374	83.74%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4875	48.75%
Acute Oral Toxicity (c)	III	0.4839	48.39%
Estrogen receptor binding	+	0.6375	63.75%
Androgen receptor binding	+	0.5953	59.53%
Thyroid receptor binding	-	0.5085	50.85%
Glucocorticoid receptor binding	+	0.8097	80.97%
Aromatase binding	-	0.5481	54.81%
PPAR gamma	+	0.8748	87.48%
Honey bee toxicity	-	0.8455	84.55%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	98.78%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.09%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.56%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.50%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.38%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.35%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.90%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.54%	96.67%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.98%	85.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590448
• LOTUS: LTS0017683
• wikiData: Q105159281