1,3,8-trihydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one

Details

• Internal ID: edab7075-dc77-4677-99f3-a58b0737308a
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: 1,3,8-trihydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one
• InChI: InChI=1S/C30H36O4/c1-16(2)8-11-20-19(7)14-25(31)26-23(20)15-24-21(12-9-17(3)4)28(32)22(13-10-18(5)6)29(33)27(24)30(26)34/h8-10,14,31-33H,11-13,15H2,1-7H3
• InChI Key: CBWLCTQTZYZJJO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₄
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.26135963 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 6.77
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.4931	49.31%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8083	80.83%
OATP2B1 inhibitior	+	0.5745	57.45%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.8972	89.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8765	87.65%
P-glycoprotein inhibitior	-	0.4520	45.20%
P-glycoprotein substrate	-	0.8446	84.46%
CYP3A4 substrate	-	0.5367	53.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	+	0.5414	54.14%
CYP2C9 inhibition	+	0.7486	74.86%
CYP2C19 inhibition	+	0.7730	77.30%
CYP2D6 inhibition	-	0.6569	65.69%
CYP1A2 inhibition	+	0.8611	86.11%
CYP2C8 inhibition	-	0.8311	83.11%
CYP inhibitory promiscuity	+	0.8692	86.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.5723	57.23%
Skin irritation	-	0.7221	72.21%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	+	0.6046	60.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7147	71.47%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6098	60.98%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7138	71.38%
Acute Oral Toxicity (c)	III	0.6158	61.58%
Estrogen receptor binding	+	0.9089	90.89%
Androgen receptor binding	+	0.6491	64.91%
Thyroid receptor binding	+	0.6446	64.46%
Glucocorticoid receptor binding	+	0.8286	82.86%
Aromatase binding	+	0.5459	54.59%
PPAR gamma	+	0.8953	89.53%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	98.98%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.58%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.55%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.20%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.50%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.75%	89.34%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL240	Q12809	HERG	82.32%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.93%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.13%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.93%	96.12%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.80%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.45%	90.71%

Plants that contains it

• Harungana madagascariensis

Cross-Links

• PubChem: 68374064
• LOTUS: LTS0177754
• wikiData: Q104952884