17,29-Dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.22,5.211,14.116,20.04,9.026,30]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde

Details

• Internal ID: db274e5c-172d-440b-9818-d029ab70b5e7
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.22,5.211,14.116,20.04,9.026,30]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C3C4=CC5=C(C=C4OC)C(=CN(C5CC6=CC=C(C=C6)OC7=C(C=CC(=C7)CC1C2=C3O)O)C=O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C4=CC5=C(C=C4OC)C(=CN(C5CC6=CC=C(C=C6)OC7=C(C=CC(=C7)CC1C2=C3O)O)C=O)OC)OC
• InChI: InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3
• InChI Key: ANFCLBKOBMSSLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₇
• Molecular Weight: 620.70 g/mol
• Exact Mass: 620.25225149 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 6.36
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7538	75.38%
Caco-2	-	0.6460	64.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6563	65.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8802	88.02%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9919	99.19%
P-glycoprotein inhibitior	+	0.9336	93.36%
P-glycoprotein substrate	+	0.7042	70.42%
CYP3A4 substrate	+	0.7039	70.39%
CYP2C9 substrate	-	0.8063	80.63%
CYP2D6 substrate	+	0.4229	42.29%
CYP3A4 inhibition	-	0.9364	93.64%
CYP2C9 inhibition	-	0.9336	93.36%
CYP2C19 inhibition	-	0.9086	90.86%
CYP2D6 inhibition	-	0.8488	84.88%
CYP1A2 inhibition	-	0.7996	79.96%
CYP2C8 inhibition	+	0.6909	69.09%
CYP inhibitory promiscuity	-	0.8872	88.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6343	63.43%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9399	93.99%
Skin irritation	-	0.7669	76.69%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	+	0.6330	63.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7892	78.92%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8665	86.65%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7740	77.40%
Acute Oral Toxicity (c)	III	0.6816	68.16%
Estrogen receptor binding	+	0.8307	83.07%
Androgen receptor binding	+	0.7757	77.57%
Thyroid receptor binding	+	0.6139	61.39%
Glucocorticoid receptor binding	+	0.8754	87.54%
Aromatase binding	+	0.5442	54.42%
PPAR gamma	+	0.6445	64.45%
Honey bee toxicity	-	0.7013	70.13%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9283	92.83%

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	98.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.64%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.68%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.61%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.17%	90.71%
CHEMBL2056	P21728	Dopamine D1 receptor	94.16%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	94.14%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.30%	95.89%
CHEMBL4208	P20618	Proteasome component C5	92.96%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.67%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.39%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.33%	89.00%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	90.07%	96.86%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.09%	93.99%
CHEMBL261	P00915	Carbonic anhydrase I	88.79%	96.76%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.45%	92.94%
CHEMBL2535	P11166	Glucose transporter	87.05%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.66%	91.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.52%	82.38%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.35%	97.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.20%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.37%	80.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.17%	89.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.22%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	84.21%	90.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.16%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.24%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.16%	100.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	82.13%	98.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.99%	91.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.63%	100.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.14%	95.78%

Plants that contains it

• Isopyrum thalictroides

Cross-Links

• PubChem: 15549706
• LOTUS: LTS0058380
• wikiData: Q104915105