(25S)-4,5,30,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol

Details

• Internal ID: e3d9c349-1715-46a3-8458-53e7d9c1db7d
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (25S)-4,5,30,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol
• SMILES (Canonical): CN1CCC2=C3C(=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CCN6C)OC)OC)O3)O)OC)OC
• SMILES (Isomeric): CN1CCC2=C(C(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC)OC
• InChI: InChI=1S/C38H42N2O7/c1-39-16-14-26-27-20-33(42-3)37(44-5)36(26)47-34-21-28-25(35(43-4)38(34)45-6)13-15-40(2)30(28)18-23-9-12-31(41)32(19-23)46-24-10-7-22(8-11-24)17-29(27)39/h7-12,19-21,29-30,41H,13-18H2,1-6H3/t29?,30-/m0/s1
• InChI Key: ZDRBNVRVXXTEPD-ZSXSBBPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₂N₂O₇
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.29920168 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.87
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8316	83.16%
Caco-2	+	0.5372	53.72%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.3821	38.21%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9228	92.28%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9966	99.66%
P-glycoprotein inhibitior	+	0.9271	92.71%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.6487	64.87%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8035	80.35%
CYP2C9 inhibition	-	0.9595	95.95%
CYP2C19 inhibition	-	0.9247	92.47%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	+	0.6175	61.75%
CYP inhibitory promiscuity	-	0.9635	96.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6572	65.72%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9361	93.61%
Skin irritation	-	0.7893	78.93%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8954	89.54%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8891	88.91%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7860	78.60%
Acute Oral Toxicity (c)	III	0.7092	70.92%
Estrogen receptor binding	+	0.7769	77.69%
Androgen receptor binding	+	0.7505	75.05%
Thyroid receptor binding	+	0.6139	61.39%
Glucocorticoid receptor binding	+	0.8662	86.62%
Aromatase binding	+	0.6054	60.54%
PPAR gamma	+	0.6608	66.08%
Honey bee toxicity	-	0.7369	73.69%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8183	81.83%

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	99.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.52%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.69%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.29%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.14%	93.40%
CHEMBL2056	P21728	Dopamine D1 receptor	88.40%	91.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.76%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.71%	90.71%
CHEMBL2535	P11166	Glucose transporter	85.55%	98.75%
CHEMBL261	P00915	Carbonic anhydrase I	85.07%	96.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.20%	100.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.14%	80.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.03%	82.38%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.69%	82.67%
CHEMBL5747	Q92793	CREB-binding protein	81.33%	95.12%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.04%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.35%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	80.30%	95.62%

Plants that contains it

• Thalictrum faberi

Cross-Links

• PubChem: 5321902
• NPASS: NPC90770