4,15,21-Trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol

Details

• Internal ID: 5fdf375d-c18c-465e-8c5f-c84cb33c7400
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 4,15,21-trimethoxy-10,26-dimethyl-2,18-dioxa-10,26-diazaheptacyclo[27.2.2.13,7.19,13.119,23.017,35.027,34]hexatriaconta-1(31),3,5,7(36),13,15,17(35),19(34),20,22,29,32-dodecaene-16,20-diol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)O)OC
• InChI: InChI=1S/C37H40N2O7/c1-38-14-12-23-19-30(43-4)34(40)36-32(23)26(38)16-21-6-9-25(10-7-21)45-29-18-22(8-11-28(29)42-3)17-27-33-24(13-15-39(27)2)20-31(44-5)35(41)37(33)46-36/h6-11,18-20,26-27,40-41H,12-17H2,1-5H3
• InChI Key: YVXUDJFUKQSSHZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₇
• Molecular Weight: 624.70 g/mol
• Exact Mass: 624.28355162 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 6.57
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7591	75.91%
Caco-2	-	0.5421	54.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4941	49.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9303	93.03%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9921	99.21%
P-glycoprotein inhibitior	+	0.9119	91.19%
P-glycoprotein substrate	+	0.6139	61.39%
CYP3A4 substrate	+	0.6445	64.45%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.9436	94.36%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.5673	56.73%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9256	92.56%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8697	86.97%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.8716	87.16%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.9033	90.33%
Acute Oral Toxicity (c)	III	0.7270	72.70%
Estrogen receptor binding	+	0.7845	78.45%
Androgen receptor binding	+	0.7618	76.18%
Thyroid receptor binding	+	0.6728	67.28%
Glucocorticoid receptor binding	+	0.8151	81.51%
Aromatase binding	+	0.6102	61.02%
PPAR gamma	+	0.6171	61.71%
Honey bee toxicity	-	0.7803	78.03%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.8050	80.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.31%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	93.37%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.05%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	91.68%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.14%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.81%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.85%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.29%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.77%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.76%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.31%	93.40%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.85%	92.94%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.60%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	85.16%	91.49%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.11%	82.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.96%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.34%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.80%	90.71%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.30%	90.95%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.25%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.09%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.35%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.09%	100.00%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 6325627
• NPASS: NPC66906