(1S,14R)-20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol

Details

• Internal ID: f2283032-741e-4171-9292-1375bf58fb34
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (1S,14R)-20,25-dimethoxy-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,21-diol
• InChI: InChI=1S/C34H34N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25-26,35-38H,9-14H2,1-2H3/t25-,26+/m0/s1
• InChI Key: GLFWWHBCNFFMFP-IZZNHLLZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄N₂O₆
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.24168681 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.87
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8763	87.63%
Caco-2	-	0.7120	71.20%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5623	56.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9890	98.90%
P-glycoprotein inhibitior	+	0.9106	91.06%
P-glycoprotein substrate	+	0.5802	58.02%
CYP3A4 substrate	+	0.6485	64.85%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	+	0.6467	64.67%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	-	0.9397	93.97%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.7338	73.38%
CYP1A2 inhibition	-	0.6237	62.37%
CYP2C8 inhibition	+	0.6885	68.85%
CYP inhibitory promiscuity	-	0.9067	90.67%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6857	68.57%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9517	95.17%
Skin irritation	-	0.7476	74.76%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8476	84.76%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8604	86.04%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7632	76.32%
Acute Oral Toxicity (c)	III	0.5497	54.97%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.7318	73.18%
Thyroid receptor binding	+	0.6807	68.07%
Glucocorticoid receptor binding	+	0.7829	78.29%
Aromatase binding	-	0.5080	50.80%
PPAR gamma	+	0.7324	73.24%
Honey bee toxicity	-	0.7190	71.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5351	53.51%
Fish aquatic toxicity	-	0.7003	70.03%

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	99.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.04%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.80%	92.94%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.63%	93.99%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.74%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.55%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	86.58%	91.00%
CHEMBL2581	P07339	Cathepsin D	86.50%	98.95%
CHEMBL2535	P11166	Glucose transporter	86.09%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.78%	91.79%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.67%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.48%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.37%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.81%	89.62%
CHEMBL217	P14416	Dopamine D2 receptor	81.86%	95.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.57%	94.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.07%	89.44%
CHEMBL1951	P21397	Monoamine oxidase A	80.11%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.03%	99.15%

Plants that contains it

• Pycnarrhena ozantha

Cross-Links

• PubChem: 162965868
• LOTUS: LTS0184915
• wikiData: Q105010884