8-Hydroxy-1,12-dimethyl-6-propan-2-yl-14-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

Details

• Internal ID: b3b86154-dfa8-4769-bf47-0891bb8c6e32
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 8-hydroxy-1,12-dimethyl-6-propan-2-yl-14-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
• SMILES (Canonical): CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O
• SMILES (Isomeric): CC(C)C1=C2C(C3C4C(C2=CC(=O)O1)(CC(CC4(C(=O)O3)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O
• InChI: InChI=1S/C31H44O16/c1-10(2)24-16-12(5-15(33)46-24)30(3)6-11(7-31(4)26(30)25(19(16)36)47-29(31)41)43-28-23(40)21(38)18(35)14(45-28)9-42-27-22(39)20(37)17(34)13(8-32)44-27/h5,10-11,13-14,17-23,25-28,32,34-40H,6-9H2,1-4H3
• InChI Key: HALTYQLQMCAMTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₁₆
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.26293531 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: -3.00
• Atomic LogP (AlogP): -2.58
• H-Bond Acceptor: 16
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5983	59.83%
Caco-2	-	0.8822	88.22%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7444	74.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9059	90.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7291	72.91%
P-glycoprotein inhibitior	+	0.6127	61.27%
P-glycoprotein substrate	-	0.5613	56.13%
CYP3A4 substrate	+	0.6543	65.43%
CYP2C9 substrate	-	0.6086	60.86%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.8686	86.86%
CYP2C9 inhibition	-	0.7728	77.28%
CYP2C19 inhibition	-	0.7769	77.69%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.7327	73.27%
CYP2C8 inhibition	-	0.6018	60.18%
CYP inhibitory promiscuity	-	0.8202	82.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5820	58.20%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9214	92.14%
Skin irritation	-	0.8197	81.97%
Skin corrosion	-	0.9460	94.60%
Ames mutagenesis	-	0.5992	59.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.4437	44.37%
Micronuclear	-	0.6241	62.41%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4765	47.65%
Acute Oral Toxicity (c)	III	0.5354	53.54%
Estrogen receptor binding	+	0.7955	79.55%
Androgen receptor binding	+	0.7027	70.27%
Thyroid receptor binding	-	0.5382	53.82%
Glucocorticoid receptor binding	+	0.6349	63.49%
Aromatase binding	+	0.6524	65.24%
PPAR gamma	+	0.6805	68.05%
Honey bee toxicity	-	0.6983	69.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9535	95.35%

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	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.70%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.00%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.42%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.30%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.27%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.23%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	82.03%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.58%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.57%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.04%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.54%	93.18%

Plants that contains it

• Nageia nagi

Cross-Links

• PubChem: 85143504
• LOTUS: LTS0033254
• wikiData: Q105024938