Hematoxylol

Details

• Internal ID: 498df2b2-e8f3-4bdf-9d43-b82bc9de136b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: 5,6,14,15-tetrahydroxy-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-10-one
• SMILES (Canonical): C1C(=O)COC2=C(C=CC(=C2O)O)C3=CC(=C(C=C31)O)O
• SMILES (Isomeric): C1C(=O)COC2=C(C=CC(=C2O)O)C3=CC(=C(C=C31)O)O
• InChI: InChI=1S/C15H12O6/c16-8-3-7-4-12(18)13(19)5-10(7)9-1-2-11(17)14(20)15(9)21-6-8/h1-2,4-5,17-20H,3,6H2
• InChI Key: LEPIYKZUVABWRZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

• CHEMBL475940

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9438	94.38%
Caco-2	-	0.6135	61.35%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7361	73.61%
OATP2B1 inhibitior	-	0.5692	56.92%
OATP1B1 inhibitior	+	0.8991	89.91%
OATP1B3 inhibitior	+	0.9792	97.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7342	73.42%
P-glycoprotein inhibitior	-	0.9424	94.24%
P-glycoprotein substrate	-	0.9001	90.01%
CYP3A4 substrate	-	0.5402	54.02%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	+	0.3970	39.70%
CYP3A4 inhibition	-	0.8953	89.53%
CYP2C9 inhibition	+	0.5522	55.22%
CYP2C19 inhibition	-	0.7115	71.15%
CYP2D6 inhibition	-	0.8199	81.99%
CYP1A2 inhibition	+	0.8846	88.46%
CYP2C8 inhibition	-	0.9066	90.66%
CYP inhibitory promiscuity	-	0.7453	74.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4940	49.40%
Eye corrosion	-	0.9911	99.11%
Eye irritation	+	0.9871	98.71%
Skin irritation	-	0.5768	57.68%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7518	75.18%
Micronuclear	+	0.7459	74.59%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7223	72.23%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6573	65.73%
Acute Oral Toxicity (c)	III	0.3957	39.57%
Estrogen receptor binding	+	0.7059	70.59%
Androgen receptor binding	+	0.6802	68.02%
Thyroid receptor binding	+	0.5713	57.13%
Glucocorticoid receptor binding	+	0.7969	79.69%
Aromatase binding	+	0.5338	53.38%
PPAR gamma	+	0.6382	63.82%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9001	90.01%

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	99.33%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.33%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.31%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.76%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.67%	99.15%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.90%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.37%	89.00%
CHEMBL4208	P20618	Proteasome component C5	84.01%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.85%	90.71%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.82%	83.10%

Plants that contains it

• Haematoxylum campechianum

Cross-Links

• PubChem: 15081175
• LOTUS: LTS0087565
• wikiData: Q105150707