1-(13-Hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl)ethanone

Details

• Internal ID: 1e6eeec7-b6c9-4bd5-9100-3f1d6e1d4cc9
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 1-(13-hydroxy-16,26,27-trimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25(33),26,28(32)-dodecaen-7-yl)ethanone
• InChI: InChI=1S/C38H38N2O7/c1-20(41)40-13-10-23-18-32-33-19-25(23)28(40)16-21-6-8-30(42)26(14-21)27-15-22(7-9-31(27)43-3)17-29-34-24(11-12-39(29)2)35(44-4)37(45-5)38(47-32)36(34)46-33/h6-9,14-15,18-19,28-29,42H,10-13,16-17H2,1-5H3
• InChI Key: IWEBCCNQRJBKBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₃₈N₂O₇
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.26790156 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8371	83.71%
Caco-2	-	0.5160	51.60%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5449	54.49%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9041	90.41%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9965	99.65%
P-glycoprotein inhibitior	+	0.9301	93.01%
P-glycoprotein substrate	+	0.6673	66.73%
CYP3A4 substrate	+	0.7124	71.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4004	40.04%
CYP3A4 inhibition	-	0.7617	76.17%
CYP2C9 inhibition	-	0.9589	95.89%
CYP2C19 inhibition	-	0.9092	90.92%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.9189	91.89%
CYP2C8 inhibition	+	0.6575	65.75%
CYP inhibitory promiscuity	-	0.9651	96.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9462	94.62%
Skin irritation	-	0.7990	79.90%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7188	71.88%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8967	89.67%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.7147	71.47%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	+	0.7517	75.17%
Thyroid receptor binding	+	0.6399	63.99%
Glucocorticoid receptor binding	+	0.8895	88.95%
Aromatase binding	+	0.5400	54.00%
PPAR gamma	+	0.6067	60.67%
Honey bee toxicity	-	0.7748	77.48%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8284	82.84%

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	99.20%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	96.64%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.56%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	96.17%	95.62%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.29%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.06%	86.33%
CHEMBL2535	P11166	Glucose transporter	89.57%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.26%	99.17%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	86.96%	90.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.86%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.59%	96.77%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.23%	89.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.62%	85.14%
CHEMBL4208	P20618	Proteasome component C5	85.58%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.51%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.50%	82.38%
CHEMBL1951	P21397	Monoamine oxidase A	85.25%	91.49%
CHEMBL340	P08684	Cytochrome P450 3A4	85.15%	91.19%
CHEMBL3474	P14555	Phospholipase A2 group IIA	84.57%	94.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.20%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.58%	93.65%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.08%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.90%	94.45%
CHEMBL5747	Q92793	CREB-binding protein	82.33%	95.12%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.28%	99.15%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.27%	80.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.09%	89.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.10%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.69%	95.53%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.15%	96.39%

Plants that contains it

• Tiliacora acuminata

Cross-Links

• PubChem: 21768958
• LOTUS: LTS0056386
• wikiData: Q105121538