(1S,9S)-6-[[(6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl]oxy]-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol

Details

• Internal ID: dbde41d9-586c-409f-a65e-5593a328e2eb
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (1S,9S)-6-[[(6aS)-2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl]oxy]-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
• InChI: InChI=1S/C39H42N2O8/c1-40-11-10-20-14-32(47-6)39(36-33(20)25(40)12-19-8-9-28(44-3)38(48-7)34(19)36)49-29-18-31(46-5)37(43)35-23(29)16-24-22-17-27(42)30(45-4)15-21(22)13-26(35)41(24)2/h8-9,14-15,17-18,24-26,42-43H,10-13,16H2,1-7H3/t24-,25-,26-/m0/s1
• InChI Key: RJVZKUJHGBUQBK-GSDHBNRESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂N₂O₈
• Molecular Weight: 666.80 g/mol
• Exact Mass: 666.29411630 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 6.51
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6981	69.81%
Caco-2	-	0.6520	65.20%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6951	69.51%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.8744	87.44%
P-glycoprotein substrate	+	0.6247	62.47%
CYP3A4 substrate	+	0.6951	69.51%
CYP2C9 substrate	+	0.7865	78.65%
CYP2D6 substrate	+	0.7818	78.18%
CYP3A4 inhibition	-	0.9345	93.45%
CYP2C9 inhibition	-	0.9527	95.27%
CYP2C19 inhibition	-	0.9152	91.52%
CYP2D6 inhibition	-	0.6841	68.41%
CYP1A2 inhibition	-	0.5571	55.71%
CYP2C8 inhibition	+	0.6434	64.34%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6629	66.29%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9203	92.03%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7905	79.05%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.8966	89.66%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9448	94.48%
Acute Oral Toxicity (c)	III	0.7133	71.33%
Estrogen receptor binding	+	0.8135	81.35%
Androgen receptor binding	+	0.6493	64.93%
Thyroid receptor binding	+	0.6141	61.41%
Glucocorticoid receptor binding	+	0.8602	86.02%
Aromatase binding	+	0.6646	66.46%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.7945	79.45%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8601	86.01%

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	99.38%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	99.14%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	97.22%	91.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.81%	93.99%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.66%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.60%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.99%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.13%	95.89%
CHEMBL261	P00915	Carbonic anhydrase I	92.52%	96.76%
CHEMBL1951	P21397	Monoamine oxidase A	91.15%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.47%	91.03%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.43%	95.34%
CHEMBL3438	Q05513	Protein kinase C zeta	89.17%	88.48%
CHEMBL2535	P11166	Glucose transporter	89.04%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.50%	94.45%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.92%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.22%	99.15%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	85.80%	96.86%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.64%	97.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.19%	95.89%
CHEMBL205	P00918	Carbonic anhydrase II	84.96%	98.44%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.18%	90.71%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.98%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.30%	92.62%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	82.62%	100.00%
CHEMBL4208	P20618	Proteasome component C5	82.55%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.45%	95.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.39%	89.50%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.28%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	80.21%	95.70%

Plants that contains it

• Thalictrum urbaini

Cross-Links

• PubChem: 10580284
• LOTUS: LTS0162967
• wikiData: Q105237864