5,10-Bis(3,4-dihydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol

Details

• Internal ID: 4d431cb9-ccfc-458a-8946-c6944f75b938
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 5,10-bis(3,4-dihydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-1,3,6,8-tetrol
• InChI: InChI=1S/C28H22O8/c29-13-7-15-25(21(35)9-13)23(11-1-3-17(31)19(33)5-11)27-16-8-14(30)10-22(36)26(16)24(28(15)27)12-2-4-18(32)20(34)6-12/h1-10,23-24,27-36H
• InChI Key: OUDYWAFAPCRIEI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₂O₈
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.13146766 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 8
• H-Bond Donor: 8
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	-	0.8861	88.61%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6097	60.97%
OATP2B1 inhibitior	+	0.7118	71.18%
OATP1B1 inhibitior	+	0.9562	95.62%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6446	64.46%
P-glycoprotein inhibitior	-	0.6706	67.06%
P-glycoprotein substrate	-	0.9563	95.63%
CYP3A4 substrate	-	0.6028	60.28%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	+	0.3897	38.97%
CYP3A4 inhibition	-	0.6197	61.97%
CYP2C9 inhibition	+	0.6432	64.32%
CYP2C19 inhibition	-	0.7758	77.58%
CYP2D6 inhibition	-	0.8678	86.78%
CYP1A2 inhibition	+	0.9036	90.36%
CYP2C8 inhibition	+	0.6582	65.82%
CYP inhibitory promiscuity	+	0.6836	68.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Warning	0.4882	48.82%
Eye corrosion	-	0.9911	99.11%
Eye irritation	+	0.7007	70.07%
Skin irritation	+	0.6756	67.56%
Skin corrosion	-	0.8564	85.64%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7419	74.19%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.5261	52.61%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5620	56.20%
Acute Oral Toxicity (c)	III	0.4685	46.85%
Estrogen receptor binding	+	0.7051	70.51%
Androgen receptor binding	+	0.7961	79.61%
Thyroid receptor binding	+	0.7288	72.88%
Glucocorticoid receptor binding	+	0.8061	80.61%
Aromatase binding	+	0.6118	61.18%
PPAR gamma	+	0.9017	90.17%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9763	97.63%

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	98.69%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.80%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.53%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.91%	96.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.45%	93.40%
CHEMBL3194	P02766	Transthyretin	88.41%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.39%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.96%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.14%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.76%	89.62%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%

Plants that contains it

• Caragana rosea

Cross-Links

• PubChem: 78381792
• LOTUS: LTS0249953
• wikiData: Q105200012