(8S,21S)-16,26-dimethoxy-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)-dodecaene-13,27-diol

Details

• Internal ID: dc59a5ab-b6bf-477f-8561-459d29179fcd
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-16,26-dimethoxy-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)-dodecaene-13,27-diol
• InChI: InChI=1S/C35H34N2O6/c1-37-11-9-21-31-26(37)15-19-5-7-28(40-2)24(13-19)23-12-18(4-6-27(23)38)14-25-22-17-30-29(16-20(22)8-10-36-25)43-35(34(31)42-30)32(39)33(21)41-3/h4-7,12-13,16-17,25-26,36,38-39H,8-11,14-15H2,1-3H3/t25-,26-/m0/s1
• InChI Key: CHHIMENHBRNBFH-UIOOFZCWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₄N₂O₆
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.24168681 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 6.19
• 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	+	0.7225	72.25%
Caco-2	-	0.6018	60.18%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6968	69.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9904	99.04%
P-glycoprotein inhibitior	+	0.9227	92.27%
P-glycoprotein substrate	+	0.7140	71.40%
CYP3A4 substrate	+	0.7037	70.37%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	+	0.7102	71.02%
CYP3A4 inhibition	-	0.9049	90.49%
CYP2C9 inhibition	-	0.9429	94.29%
CYP2C19 inhibition	-	0.9280	92.80%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.9327	93.27%
CYP2C8 inhibition	+	0.6808	68.08%
CYP inhibitory promiscuity	-	0.9849	98.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6549	65.49%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9505	95.05%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7200	72.00%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8776	87.76%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.9076	90.76%
Acute Oral Toxicity (c)	III	0.5392	53.92%
Estrogen receptor binding	+	0.7755	77.55%
Androgen receptor binding	+	0.7311	73.11%
Thyroid receptor binding	+	0.6190	61.90%
Glucocorticoid receptor binding	+	0.7884	78.84%
Aromatase binding	+	0.5865	58.65%
PPAR gamma	+	0.6553	65.53%
Honey bee toxicity	-	0.7859	78.59%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6891	68.91%

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	99.09%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.46%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL2056	P21728	Dopamine D1 receptor	96.00%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	95.75%	95.62%
CHEMBL4040	P28482	MAP kinase ERK2	94.70%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.76%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.88%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.11%	91.03%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.11%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.04%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	90.02%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.23%	95.56%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.47%	90.95%
CHEMBL2535	P11166	Glucose transporter	88.04%	98.75%
CHEMBL5747	Q92793	CREB-binding protein	87.70%	95.12%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.64%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.58%	80.78%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	87.55%	95.34%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.45%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.43%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.18%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.12%	99.15%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.91%	95.53%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.69%	97.31%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.17%	82.38%
CHEMBL4208	P20618	Proteasome component C5	85.02%	90.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.91%	91.79%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.76%	89.50%
CHEMBL4302	P08183	P-glycoprotein 1	83.22%	92.98%
CHEMBL3438	Q05513	Protein kinase C zeta	82.82%	88.48%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.51%	93.65%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.73%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.34%	92.94%

Plants that contains it

• Pachygone ovata

Cross-Links

• PubChem: 101422953
• LOTUS: LTS0257771
• wikiData: Q104958779