Tukaofbnwmpafq-wcqyabfasa-

Details

• Internal ID: 0abaf9b0-0ecf-404c-8c77-9615d212b3fa
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (2S,3S)-3-hydroxy-6-(2-hydroxyethyl)-2,5-bis(hydroxymethyl)-7-methyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1=C(C(=CC2=C1C(=O)C(C2O)CO)CO)CCO
• SMILES (Isomeric): CC1=C(C(=CC2=C1C(=O)[C@H]([C@@H]2O)CO)CO)CCO
• InChI: InChI=1S/C14H18O5/c1-7-9(2-3-15)8(5-16)4-10-12(7)14(19)11(6-17)13(10)18/h4,11,13,15-18H,2-3,5-6H2,1H3/t11-,13+/m0/s1
• InChI Key: TUKAOFBNWMPAFQ-WCQYABFASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.14
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• InChI=1/C14H18O5/c1-7-9(2-3-15)8(5-16)4-10-12(7)14(19)11(6-17)13(10)18/h4,11,13,15-18H,2-3,5-6H2,1H3/t11-,13+/m0/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9792	97.92%
Caco-2	-	0.6486	64.86%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7580	75.80%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.7758	77.58%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8037	80.37%
BSEP inhibitior	-	0.9369	93.69%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8681	86.81%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7924	79.24%
CYP3A4 inhibition	-	0.8209	82.09%
CYP2C9 inhibition	-	0.8644	86.44%
CYP2C19 inhibition	-	0.7892	78.92%
CYP2D6 inhibition	-	0.9063	90.63%
CYP1A2 inhibition	-	0.5216	52.16%
CYP2C8 inhibition	-	0.7788	77.88%
CYP inhibitory promiscuity	-	0.9017	90.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7376	73.76%
Eye corrosion	-	0.9942	99.42%
Eye irritation	+	0.5459	54.59%
Skin irritation	-	0.6642	66.42%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7496	74.96%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7926	79.26%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7919	79.19%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4720	47.20%
Acute Oral Toxicity (c)	III	0.6947	69.47%
Estrogen receptor binding	-	0.6101	61.01%
Androgen receptor binding	+	0.6096	60.96%
Thyroid receptor binding	+	0.6136	61.36%
Glucocorticoid receptor binding	+	0.5834	58.34%
Aromatase binding	-	0.8818	88.18%
PPAR gamma	-	0.6161	61.61%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8635	86.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	96.05%	89.76%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.35%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.66%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.55%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.75%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.56%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.40%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.60%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.50%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.15%	96.61%

Plants that contains it

• Pteris bella

Cross-Links

• PubChem: 21670041
• LOTUS: LTS0068332
• wikiData: Q105264819