CID 14213479

Details

• Internal ID: 0d8a2716-a817-446f-9386-02f629a75a29
• Taxonomy: Benzenoids > Phenanthrenes and derivatives
• IUPAC Name: 1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione
• SMILES (Canonical): C1C(C2C3=C4C(C(CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O
• SMILES (Isomeric): C1C(C2C3=C4C(C(CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O
• InChI: InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2
• InChI Key: MCWOXLPZYFOWRX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₆
• Molecular Weight: 352.30 g/mol
• Exact Mass: 352.09468823 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9864	98.64%
Caco-2	-	0.7419	74.19%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8034	80.34%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.9641	96.41%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6472	64.72%
P-glycoprotein inhibitior	-	0.7919	79.19%
P-glycoprotein substrate	-	0.9369	93.69%
CYP3A4 substrate	-	0.5961	59.61%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.7822	78.22%
CYP3A4 inhibition	-	0.7863	78.63%
CYP2C9 inhibition	+	0.5327	53.27%
CYP2C19 inhibition	-	0.6937	69.37%
CYP2D6 inhibition	-	0.6648	66.48%
CYP1A2 inhibition	+	0.7797	77.97%
CYP2C8 inhibition	-	0.9281	92.81%
CYP inhibitory promiscuity	-	0.8519	85.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8056	80.56%
Carcinogenicity (trinary)	Warning	0.4654	46.54%
Eye corrosion	-	0.9929	99.29%
Eye irritation	+	0.6365	63.65%
Skin irritation	+	0.5798	57.98%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.6336	63.36%
skin sensitisation	-	0.8116	81.16%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7129	71.29%
Acute Oral Toxicity (c)	III	0.5000	50.00%
Estrogen receptor binding	-	0.5845	58.45%
Androgen receptor binding	+	0.7393	73.93%
Thyroid receptor binding	-	0.6189	61.89%
Glucocorticoid receptor binding	+	0.7972	79.72%
Aromatase binding	-	0.7603	76.03%
PPAR gamma	+	0.7554	75.54%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9384	93.84%

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	97.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.26%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	85.02%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.98%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.75%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.72%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.28%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.97%	95.89%

Plants that contains it

• Sonneratia alba

Cross-Links

• PubChem: 14213479
• LOTUS: LTS0056118
• wikiData: Q105161491