Brazilane

Details

• Internal ID: 7bfd1217-6335-4b0d-a3c8-ea14886ffb99
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (6aR,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,9,10-triol
• InChI: InChI=1S/C16H14O4/c17-10-1-2-11-15(5-10)20-7-9-3-8-4-13(18)14(19)6-12(8)16(9)11/h1-2,4-6,9,16-19H,3,7H2/t9-,16-/m0/s1
• InChI Key: ZWERDMHQFRTYIN-FVMDXXJSSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• (6aR,11bR)-6,6a,7,11b-tetrahydroindeno(2,1-c)chromene-3,9,10-triol
• (6aR,11bR)-6,6a,7,11b-tetrahydroindeno[2,1-c]chromene-3,9,10-triol
• RefChem:121317
• CHEMBL2207723
• SCHEMBL29636299
• SCHEMBL30003776

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8713	87.13%
Caco-2	+	0.5065	50.65%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6612	66.12%
OATP2B1 inhibitior	-	0.5891	58.91%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9871	98.71%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7150	71.50%
P-glycoprotein inhibitior	-	0.9272	92.72%
P-glycoprotein substrate	-	0.6905	69.05%
CYP3A4 substrate	-	0.5280	52.80%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	+	0.4846	48.46%
CYP3A4 inhibition	-	0.8500	85.00%
CYP2C9 inhibition	+	0.6861	68.61%
CYP2C19 inhibition	+	0.5142	51.42%
CYP2D6 inhibition	-	0.6631	66.31%
CYP1A2 inhibition	+	0.9356	93.56%
CYP2C8 inhibition	+	0.5577	55.77%
CYP inhibitory promiscuity	-	0.5131	51.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4772	47.72%
Eye corrosion	-	0.9899	98.99%
Eye irritation	+	0.9107	91.07%
Skin irritation	-	0.5749	57.49%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5601	56.01%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6415	64.15%
skin sensitisation	-	0.7916	79.16%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6531	65.31%
Acute Oral Toxicity (c)	III	0.3451	34.51%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	+	0.5958	59.58%
Thyroid receptor binding	+	0.7472	74.72%
Glucocorticoid receptor binding	+	0.8563	85.63%
Aromatase binding	+	0.6878	68.78%
PPAR gamma	+	0.6513	65.13%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8789	87.89%

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	98.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.48%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.29%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.25%	93.40%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.41%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.25%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.83%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%

Plants that contains it

• Biancaea sappan

Cross-Links

• PubChem: 15299271
• NPASS: NPC94994
• ChEMBL: CHEMBL2207723
• LOTUS: LTS0015332
• wikiData: Q105384861