Alboatrin

Details

• Internal ID: 3b2a3e96-99ea-45a6-86dd-834e4fd203e5
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-7-ol
• InChI: InChI=1S/C14H18O3/c1-8-4-10(15)5-13-11(8)6-12-9(2)7-16-14(12,3)17-13/h4-5,9,12,15H,6-7H2,1-3H3/t9-,12-,14-/m1/s1
• InChI Key: AYWHVIHSUTWUCM-GAJTVXKRSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro(2,3-b)chromen-7-ol
• (3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-7-ol
• RefChem:110560
• SCHEMBL30381238
• CHEBI:226218
• (3S,3aR,9aR)-3,5,9a-trimethyl-2,3,3a,4-tetrahydrouro[2,3-b]chromen-7-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.9103	91.03%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6826	68.26%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9088	90.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8425	84.25%
P-glycoprotein inhibitior	-	0.9333	93.33%
P-glycoprotein substrate	-	0.7478	74.78%
CYP3A4 substrate	+	0.5617	56.17%
CYP2C9 substrate	-	0.5878	58.78%
CYP2D6 substrate	-	0.6614	66.14%
CYP3A4 inhibition	-	0.7820	78.20%
CYP2C9 inhibition	-	0.6467	64.67%
CYP2C19 inhibition	-	0.6053	60.53%
CYP2D6 inhibition	-	0.8512	85.12%
CYP1A2 inhibition	+	0.7161	71.61%
CYP2C8 inhibition	+	0.5233	52.33%
CYP inhibitory promiscuity	-	0.7605	76.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.9815	98.15%
Eye irritation	-	0.5122	51.22%
Skin irritation	-	0.7755	77.55%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6434	64.34%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7990	79.90%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6038	60.38%
Acute Oral Toxicity (c)	III	0.6352	63.52%
Estrogen receptor binding	+	0.6236	62.36%
Androgen receptor binding	+	0.6445	64.45%
Thyroid receptor binding	+	0.5280	52.80%
Glucocorticoid receptor binding	-	0.5531	55.31%
Aromatase binding	-	0.6648	66.48%
PPAR gamma	+	0.5955	59.55%
Honey bee toxicity	-	0.8146	81.46%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9865	98.65%

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	98.75%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.72%	92.94%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.93%	94.80%
CHEMBL4040	P28482	MAP kinase ERK2	89.88%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.99%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.83%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.28%	93.40%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL233	P35372	Mu opioid receptor	81.18%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.63%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10955489
• LOTUS: LTS0168580
• wikiData: Q104921423