1-[(8S,21S)-13-hydroxy-16,27-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),25,27,32-dodecaen-7-yl]ethanone

Details

• Internal ID: eb25c4e9-de4e-4249-8c28-d48d2624c162
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 1-[(8S,21S)-13-hydroxy-16,27-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),25,27,32-dodecaen-7-yl]ethanone
• InChI: InChI=1S/C37H36N2O6/c1-20(40)39-12-10-23-17-32-33-19-25(23)28(39)15-21-5-7-30(41)26(13-21)27-14-22(6-8-31(27)42-3)16-29-35-24(9-11-38(29)2)18-34(43-4)36(44-32)37(35)45-33/h5-8,13-14,17-19,28-29,41H,9-12,15-16H2,1-4H3/t28-,29-/m0/s1
• InChI Key: QGWNPKUGFXPLRB-VMPREFPWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₆
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.25733687 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.75
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8607	86.07%
Caco-2	+	0.5189	51.89%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4991	49.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9148	91.48%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9962	99.62%
P-glycoprotein inhibitior	+	0.9395	93.95%
P-glycoprotein substrate	+	0.6656	66.56%
CYP3A4 substrate	+	0.7064	70.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4004	40.04%
CYP3A4 inhibition	-	0.8969	89.69%
CYP2C9 inhibition	-	0.9622	96.22%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9557	95.57%
CYP1A2 inhibition	-	0.9052	90.52%
CYP2C8 inhibition	+	0.5609	56.09%
CYP inhibitory promiscuity	-	0.9639	96.39%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6612	66.12%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9486	94.86%
Skin irritation	-	0.7999	79.99%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7453	74.53%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6651	66.51%
Acute Oral Toxicity (c)	III	0.7466	74.66%
Estrogen receptor binding	+	0.8284	82.84%
Androgen receptor binding	+	0.7710	77.10%
Thyroid receptor binding	+	0.6226	62.26%
Glucocorticoid receptor binding	+	0.9018	90.18%
Aromatase binding	-	0.4886	48.86%
PPAR gamma	+	0.5776	57.76%
Honey bee toxicity	-	0.7844	78.44%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7580	75.80%

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	99.54%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	95.41%	95.62%
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL2056	P21728	Dopamine D1 receptor	94.86%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.48%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.46%	89.00%
CHEMBL2535	P11166	Glucose transporter	88.01%	98.75%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.93%	90.95%
CHEMBL1951	P21397	Monoamine oxidase A	87.89%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.84%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.10%	89.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.44%	97.21%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.88%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.71%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.65%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.14%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.20%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.66%	82.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.87%	95.78%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.58%	93.40%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.51%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.93%	94.45%

Plants that contains it

• Tiliacora acuminata

Cross-Links

• PubChem: 163005446
• LOTUS: LTS0010473
• wikiData: Q105220742