20,25-Dimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol

Details

• Internal ID: f09d3638-4e18-4c99-9f9a-4fd6bf8f6236
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 20,25-dimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene-9,21-diol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6)OC)O)O)OC
• InChI: InChI=1S/C35H36N2O6/c1-37-13-11-22-17-30(40-2)31-19-25(22)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-33-23(10-12-36-26)18-32(41-3)34(39)35(33)43-31/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3
• InChI Key: CAPNACHMCYSNMC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆N₂O₆
• Molecular Weight: 580.70 g/mol
• Exact Mass: 580.25733687 g/mol
• Topological Polar Surface Area (TPSA): 92.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.21
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7908	79.08%
Caco-2	-	0.5609	56.09%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Lysosomes	0.6772	67.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9866	98.66%
P-glycoprotein inhibitior	+	0.9190	91.90%
P-glycoprotein substrate	+	0.7387	73.87%
CYP3A4 substrate	+	0.6882	68.82%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.9392	93.92%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.9322	93.22%
CYP2C8 inhibition	+	0.6245	62.45%
CYP inhibitory promiscuity	-	0.9852	98.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6597	65.97%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9501	95.01%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	+	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8160	81.60%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8791	87.91%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8272	82.72%
Acute Oral Toxicity (c)	III	0.5946	59.46%
Estrogen receptor binding	+	0.8188	81.88%
Androgen receptor binding	+	0.7130	71.30%
Thyroid receptor binding	+	0.6600	66.00%
Glucocorticoid receptor binding	+	0.8381	83.81%
Aromatase binding	+	0.6111	61.11%
PPAR gamma	+	0.6918	69.18%
Honey bee toxicity	-	0.7159	71.59%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.6661	66.61%

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	99.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.78%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.47%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.89%	94.45%
CHEMBL2056	P21728	Dopamine D1 receptor	94.18%	91.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.02%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	92.44%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.42%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.47%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.19%	92.94%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.81%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.97%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.79%	90.00%
CHEMBL2535	P11166	Glucose transporter	84.37%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.80%	90.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.76%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.25%	91.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.33%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.84%	82.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.47%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.74%	93.40%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.25%	80.78%

Plants that contains it

• Atherosperma moschatum
• Pycnarrhena novoguineensis

Cross-Links

• PubChem: 425996
• LOTUS: LTS0227995
• wikiData: Q104951725