4-Isocymobarbatol

Details

• Internal ID: 93372d02-28db-4117-8ad3-cd4c72822c54
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
• IUPAC Name: (7S,8aS,10aS)-3,7-dibromo-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-ol
• InChI: InChI=1S/C16H20Br2O2/c1-15(2)13-7-9-6-11(19)10(17)8-12(9)20-16(13,3)5-4-14(15)18/h6,8,13-14,19H,4-5,7H2,1-3H3/t13-,14-,16-/m0/s1
• InChI Key: ALTFOIOEOXFNOO-DZKIICNBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀Br₂O₂
• Molecular Weight: 404.14 g/mol
• Exact Mass: 403.98096 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 124962-12-5
• 4-Isocymbarbatol
• (7S,8aS,10aS)-3,7-dibromo-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-ol
• CHEMBL485051
• SCHEMBL15980569
• (7S,8aS,10aS)-3,7-dibromo-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xan then-2-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5603	56.03%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6022	60.22%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8958	89.58%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8386	83.86%
P-glycoprotein inhibitior	-	0.9004	90.04%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	+	0.5648	56.48%
CYP2C9 substrate	+	0.6171	61.71%
CYP2D6 substrate	+	0.3813	38.13%
CYP3A4 inhibition	-	0.8488	84.88%
CYP2C9 inhibition	-	0.7008	70.08%
CYP2C19 inhibition	-	0.8072	80.72%
CYP2D6 inhibition	-	0.9020	90.20%
CYP1A2 inhibition	-	0.6719	67.19%
CYP2C8 inhibition	-	0.7353	73.53%
CYP inhibitory promiscuity	-	0.7629	76.29%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7882	78.82%
Carcinogenicity (trinary)	Non-required	0.6170	61.70%
Eye corrosion	-	0.9797	97.97%
Eye irritation	-	0.9307	93.07%
Skin irritation	-	0.7006	70.06%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	+	0.5335	53.35%
skin sensitisation	-	0.7885	78.85%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	+	0.7734	77.34%
Androgen receptor binding	-	0.5101	51.01%
Thyroid receptor binding	+	0.7329	73.29%
Glucocorticoid receptor binding	+	0.8772	87.72%
Aromatase binding	+	0.6765	67.65%
PPAR gamma	+	0.7087	70.87%
Honey bee toxicity	-	0.9131	91.31%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9893	98.93%

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	99.00%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.96%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.99%	93.99%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.82%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.02%	94.45%
CHEMBL217	P14416	Dopamine D2 receptor	88.30%	95.62%
CHEMBL2581	P07339	Cathepsin D	87.98%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.73%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.27%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.08%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.90%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.96%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 147829
• LOTUS: LTS0108642
• wikiData: Q104914343