NW-G07

Details

• Internal ID: e0395835-1729-44a7-8512-e1462c8e2d66
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (3R,10S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-16,33(38),34,36-tetraene-2,9,12,19,26,29-hexone
• InChI: InChI=1S/C36H49ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,14,17-19,21,24-28,35,38-39,41,54H,6-9,12-13,15-16H2,1-5H3,(H,42,48)/t19-,21?,24+,25+,26?,27-,28+,35-,36+/m0/s1
• InChI Key: VJXBCUWQWYQTGE-VRHPLMBDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₉ClN₁₀O₈
• Molecular Weight: 785.30 g/mol
• Exact Mass: 784.3423363 g/mol
• Topological Polar Surface Area (TPSA): 209.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.53
• H-Bond Acceptor: 12
• H-Bond Donor: 5
• Rotatable Bonds: 2

Synonyms

• RefChem:927995
• CHEMBL1952397
• CHEBI:223545
• (3R,10S,20R,27R,30S,32R,40S)-36-chloro-32-hydroxy-15-methoxy-10,11-dimethyl-27-propan-2-yl-1,7,8,11,17,18,24,25,28,39-decazaheptacyclo[28.10.0.03,8.013,18.020,25.032,40.033,38]tetraconta-16,33(38),34,36-tetraene-2,9,12,19,26,29-hexone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8978	89.78%
Caco-2	-	0.8489	84.89%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5987	59.87%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9743	97.43%
P-glycoprotein inhibitior	+	0.7685	76.85%
P-glycoprotein substrate	+	0.8064	80.64%
CYP3A4 substrate	+	0.7375	73.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6488	64.88%
CYP2C9 inhibition	-	0.5259	52.59%
CYP2C19 inhibition	-	0.5448	54.48%
CYP2D6 inhibition	-	0.8197	81.97%
CYP1A2 inhibition	-	0.8032	80.32%
CYP2C8 inhibition	+	0.6772	67.72%
CYP inhibitory promiscuity	-	0.7646	76.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5547	55.47%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9206	92.06%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.5834	58.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.4924	49.24%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8307	83.07%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5337	53.37%
Acute Oral Toxicity (c)	III	0.5755	57.55%
Estrogen receptor binding	+	0.8107	81.07%
Androgen receptor binding	+	0.7684	76.84%
Thyroid receptor binding	+	0.6428	64.28%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	+	0.6294	62.94%
PPAR gamma	+	0.7864	78.64%
Honey bee toxicity	-	0.7351	73.51%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8100	81.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.41%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.00%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.26%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.10%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.63%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	92.83%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.59%	86.33%
CHEMBL4208	P20618	Proteasome component C5	91.47%	90.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.10%	95.56%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.00%	91.03%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.50%	86.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.32%	94.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	90.21%	97.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	90.04%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.80%	90.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.39%	90.08%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.56%	82.69%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.36%	85.00%
CHEMBL2000	P03952	Plasma kallikrein	87.05%	93.92%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	86.81%	90.71%
CHEMBL3384	Q16512	Protein kinase N1	85.72%	80.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.44%	90.24%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.84%	90.24%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.73%	86.92%
CHEMBL1902	P62942	FK506-binding protein 1A	83.95%	97.05%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.42%	100.00%
CHEMBL2443	P49862	Kallikrein 7	83.28%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.40%	93.40%
CHEMBL217	P14416	Dopamine D2 receptor	82.31%	95.62%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.04%	93.65%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.14%	89.62%
CHEMBL5314	Q06418	Tyrosine-protein kinase receptor TYRO3	80.61%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.53%	96.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.33%	95.50%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.09%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57396437
• LOTUS: LTS0002446
• wikiData: Q105287564