Erinachromane B

Details

• Internal ID: cdb8d10a-52b5-4479-8ca5-89846b415f67
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol
• SMILES (Canonical): CC(C(C1=CC2=C(C=C1)OC(C=C2)(C)C)O)O
• SMILES (Isomeric): C[C@@H]([C@@H](C1=CC2=C(C=C1)OC(C=C2)(C)C)O)O
• InChI: InChI=1S/C14H18O3/c1-9(15)13(16)11-4-5-12-10(8-11)6-7-14(2,3)17-12/h4-9,13,15-16H,1-3H3/t9-,13-/m0/s1
• InChI Key: FATQBXDVHANYCN-ZANVPECISA-N
• Popularity: 1 reference 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): 49.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• (1R,2S)-1-(2,2-dimethylchromen-6-yl)propane-1,2-diol
• RefChem:137605
• CHEBI:206674

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9820	98.20%
Caco-2	+	0.8452	84.52%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6860	68.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9191	91.91%
OATP1B3 inhibitior	+	0.9763	97.63%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8893	88.93%
P-glycoprotein inhibitior	-	0.9560	95.60%
P-glycoprotein substrate	-	0.7686	76.86%
CYP3A4 substrate	-	0.5811	58.11%
CYP2C9 substrate	-	0.6201	62.01%
CYP2D6 substrate	-	0.6683	66.83%
CYP3A4 inhibition	-	0.8338	83.38%
CYP2C9 inhibition	+	0.5322	53.22%
CYP2C19 inhibition	-	0.6120	61.20%
CYP2D6 inhibition	-	0.8467	84.67%
CYP1A2 inhibition	+	0.5946	59.46%
CYP2C8 inhibition	-	0.9025	90.25%
CYP inhibitory promiscuity	+	0.6431	64.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6087	60.87%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.7485	74.85%
Skin irritation	-	0.5986	59.86%
Skin corrosion	-	0.8681	86.81%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5776	57.76%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.5621	56.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.6176	61.76%
Acute Oral Toxicity (c)	III	0.7807	78.07%
Estrogen receptor binding	-	0.5416	54.16%
Androgen receptor binding	-	0.7090	70.90%
Thyroid receptor binding	-	0.6088	60.88%
Glucocorticoid receptor binding	-	0.6029	60.29%
Aromatase binding	-	0.7445	74.45%
PPAR gamma	-	0.5148	51.48%
Honey bee toxicity	-	0.9188	91.88%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8973	89.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.02%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.89%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.82%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.25%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	84.20%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.47%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682719
• LOTUS: LTS0007513
• wikiData: Q104992425