(8S,21S)-13,27-dimethoxy-7,22-dimethyl-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-16,26-diol

Details

• Internal ID: 671e5d38-b121-499c-9b35-0fb3e2f80e09
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (8S,21S)-13,27-dimethoxy-7,22-dimethyl-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-16,26-diol
• InChI: InChI=1S/C36H36N2O6/c1-37-11-9-21-17-30-31-18-23(21)26(37)15-20-6-8-29(41-3)25(14-20)24-13-19(5-7-28(24)39)16-27-32-22(10-12-38(27)2)33(40)35(42-4)36(44-30)34(32)43-31/h5-8,13-14,17-18,26-27,39-40H,9-12,15-16H2,1-4H3/t26-,27-/m0/s1
• InChI Key: BRJJHACXUPYGAB-SVBPBHIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₆N₂O₆
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.25733687 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 6.54
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7091	70.91%
Caco-2	+	0.5366	53.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4697	46.97%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9924	99.24%
P-glycoprotein inhibitior	+	0.9188	91.88%
P-glycoprotein substrate	+	0.6152	61.52%
CYP3A4 substrate	+	0.6896	68.96%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.9002	90.02%
CYP2C19 inhibition	-	0.8946	89.46%
CYP2D6 inhibition	-	0.8921	89.21%
CYP1A2 inhibition	-	0.8729	87.29%
CYP2C8 inhibition	+	0.6758	67.58%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6443	64.43%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.9428	94.28%
Skin irritation	-	0.7731	77.31%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	+	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8442	84.42%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8907	89.07%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9111	91.11%
Acute Oral Toxicity (c)	III	0.6291	62.91%
Estrogen receptor binding	+	0.7989	79.89%
Androgen receptor binding	+	0.7578	75.78%
Thyroid receptor binding	+	0.6339	63.39%
Glucocorticoid receptor binding	+	0.8444	84.44%
Aromatase binding	+	0.6262	62.62%
PPAR gamma	+	0.6236	62.36%
Honey bee toxicity	-	0.8145	81.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8459	84.59%

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	99.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.99%	91.49%
CHEMBL2056	P21728	Dopamine D1 receptor	96.71%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	96.57%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.96%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.94%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.32%	85.14%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.17%	95.34%
CHEMBL5747	Q92793	CREB-binding protein	89.76%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.69%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.18%	82.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.55%	94.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.52%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.42%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.35%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.55%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.43%	91.03%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	85.96%	90.95%
CHEMBL4208	P20618	Proteasome component C5	85.92%	90.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.25%	97.31%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	84.85%	95.53%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.29%	82.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.11%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.09%	93.65%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.73%	80.78%
CHEMBL3438	Q05513	Protein kinase C zeta	82.54%	88.48%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.36%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.91%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.70%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.45%	99.17%
CHEMBL3474	P14555	Phospholipase A2 group IIA	80.85%	94.05%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.24%	100.00%

Plants that contains it

• Tiliacora triandra

Cross-Links

• PubChem: 162986614
• LOTUS: LTS0260188
• wikiData: Q104944853