(10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,6,10,14,15-pentol

Details

• Internal ID: 969b9f58-1ca5-4d6c-8412-24108acd8d4a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Alkyl aryl ethers
• IUPAC Name: (10R)-10-(hydroxymethyl)-8-oxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaene-5,6,10,14,15-pentol
• InChI: InChI=1S/C16H16O7/c17-6-16(22)5-8-3-12(19)13(20)4-10(8)9-1-2-11(18)14(21)15(9)23-7-16/h1-4,17-22H,5-7H2/t16-/m1/s1
• InChI Key: ZHUNRLGVXJYXBD-MRXNPFEDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.83
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9005	90.05%
Caco-2	-	0.7048	70.48%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5389	53.89%
OATP2B1 inhibitior	-	0.5655	56.55%
OATP1B1 inhibitior	+	0.9107	91.07%
OATP1B3 inhibitior	+	0.9727	97.27%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7774	77.74%
P-glycoprotein inhibitior	-	0.8790	87.90%
P-glycoprotein substrate	-	0.7125	71.25%
CYP3A4 substrate	+	0.5092	50.92%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	+	0.3718	37.18%
CYP3A4 inhibition	-	0.9267	92.67%
CYP2C9 inhibition	-	0.8373	83.73%
CYP2C19 inhibition	-	0.6027	60.27%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.6037	60.37%
CYP2C8 inhibition	-	0.7724	77.24%
CYP inhibitory promiscuity	-	0.8400	84.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4673	46.73%
Eye corrosion	-	0.9946	99.46%
Eye irritation	+	0.9552	95.52%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5696	56.96%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4354	43.54%
Estrogen receptor binding	+	0.9120	91.20%
Androgen receptor binding	+	0.7692	76.92%
Thyroid receptor binding	+	0.6674	66.74%
Glucocorticoid receptor binding	+	0.8257	82.57%
Aromatase binding	+	0.7198	71.98%
PPAR gamma	+	0.7858	78.58%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6747	67.47%

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	99.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.50%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.68%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.70%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.62%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.14%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.68%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	84.26%	98.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.05%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.39%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.79%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.58%	93.40%

Plants that contains it

• Haematoxylum campechianum

Cross-Links

• PubChem: 163060962
• LOTUS: LTS0042191
• wikiData: Q105376029