7-[4-Methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

Details

• Internal ID: cbe67344-ae8d-4745-a02e-81876e192cbe
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
• IUPAC Name: 7-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CCC(C(=O)C4CC=C3C2)C5=C(OC=C5)C)C)OC)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C4CCC(C(=O)C4CC=C3C2)C5=C(OC=C5)C)C)OC)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
• InChI: InChI=1S/C39H58O16/c1-17-21(10-12-49-17)22-7-8-24-23(29(22)41)6-5-19-13-20(9-11-39(19,24)3)52-28-14-25(48-4)36(18(2)51-28)55-38-35(47)33(45)31(43)27(54-38)16-50-37-34(46)32(44)30(42)26(15-40)53-37/h5,10,12,18,20,22-28,30-38,40,42-47H,6-9,11,13-16H2,1-4H3
• InChI Key: KTZZMWLZVNLUSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₈O₁₆
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.37248576 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.33
• H-Bond Acceptor: 16
• H-Bond Donor: 7
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8867	88.67%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8319	83.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	+	0.9063	90.63%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8893	88.93%
P-glycoprotein inhibitior	+	0.7245	72.45%
P-glycoprotein substrate	+	0.6460	64.60%
CYP3A4 substrate	+	0.7468	74.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8991	89.91%
CYP2C9 inhibition	-	0.8880	88.80%
CYP2C19 inhibition	-	0.8786	87.86%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.8511	85.11%
CYP2C8 inhibition	+	0.7196	71.96%
CYP inhibitory promiscuity	-	0.8143	81.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5749	57.49%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9170	91.70%
Skin irritation	-	0.6841	68.41%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.7640	76.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7862	78.62%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7848	78.48%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7086	70.86%
Acute Oral Toxicity (c)	I	0.5790	57.90%
Estrogen receptor binding	+	0.8405	84.05%
Androgen receptor binding	+	0.7161	71.61%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	+	0.6994	69.94%
Aromatase binding	+	0.6620	66.20%
PPAR gamma	+	0.7195	71.95%
Honey bee toxicity	-	0.6448	64.48%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9802	98.02%

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	98.92%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.01%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.57%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.51%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.37%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.29%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.99%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.11%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.08%	86.92%
CHEMBL2581	P07339	Cathepsin D	89.00%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.49%	97.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.40%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.97%	94.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.39%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.64%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.51%	92.50%
CHEMBL1871	P10275	Androgen Receptor	80.52%	96.43%

Plants that contains it

• Vincetoxicum forrestii

Cross-Links

• PubChem: 73797151
• LOTUS: LTS0030837
• wikiData: Q105146031