(3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32-hydroxy-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-33(38),34,36-triene-2,9,12,19,26,29-hexone

Details

• Internal ID: e466a267-f49a-4e8a-a225-c26de96e0b73
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (3R,10S,13R,20S,27R,30S,32R,40S)-36-chloro-32-hydroxy-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-33(38),34,36-triene-2,9,12,19,26,29-hexone
• InChI: InChI=1S/C35H49ClN10O7/c1-18(2)27-33(52)46-25(10-7-15-39-46)32(51)45-23(8-5-14-38-45)30(49)42(4)19(3)29(48)44-24(9-6-13-37-44)31(50)43-26(28(47)41-27)17-35(53)21-12-11-20(36)16-22(21)40-34(35)43/h11-12,16,18-19,23-27,34,37-40,53H,5-10,13-15,17H2,1-4H3,(H,41,47)/t19-,23+,24+,25-,26-,27+,34-,35+/m0/s1
• InChI Key: NWODGGULAVRGMY-NGSRAGMKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₉ClN₁₀O₇
• Molecular Weight: 757.30 g/mol
• Exact Mass: 756.3474216 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -0.63
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9011	90.11%
Caco-2	-	0.8510	85.10%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	+	0.5597	55.97%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9446	94.46%
P-glycoprotein inhibitior	+	0.7467	74.67%
P-glycoprotein substrate	+	0.7384	73.84%
CYP3A4 substrate	+	0.7142	71.42%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8346	83.46%
CYP3A4 inhibition	-	0.7641	76.41%
CYP2C9 inhibition	+	0.5158	51.58%
CYP2C19 inhibition	-	0.5336	53.36%
CYP2D6 inhibition	-	0.8324	83.24%
CYP1A2 inhibition	-	0.8369	83.69%
CYP2C8 inhibition	+	0.4703	47.03%
CYP inhibitory promiscuity	-	0.7388	73.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5314	53.14%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9217	92.17%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.6034	60.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.4798	47.98%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5165	51.65%
Acute Oral Toxicity (c)	III	0.5863	58.63%
Estrogen receptor binding	+	0.8001	80.01%
Androgen receptor binding	+	0.7595	75.95%
Thyroid receptor binding	+	0.6305	63.05%
Glucocorticoid receptor binding	+	0.6559	65.59%
Aromatase binding	+	0.6474	64.74%
PPAR gamma	+	0.7615	76.15%
Honey bee toxicity	-	0.8165	81.65%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.6430	64.30%

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	98.27%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.30%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.57%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	93.11%	86.00%
CHEMBL4208	P20618	Proteasome component C5	93.07%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.02%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.76%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.75%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	92.21%	94.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.11%	90.71%
CHEMBL3384	Q16512	Protein kinase N1	91.19%	80.71%
CHEMBL217	P14416	Dopamine D2 receptor	90.35%	95.62%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	90.11%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	89.73%	85.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.65%	91.03%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.66%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.42%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.12%	90.08%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.04%	90.24%
CHEMBL220	P22303	Acetylcholinesterase	87.51%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.02%	85.14%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.93%	100.00%
CHEMBL2000	P03952	Plasma kallikrein	85.23%	93.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.13%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.07%	89.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.85%	82.69%
CHEMBL299	P17252	Protein kinase C alpha	84.80%	98.03%
CHEMBL2443	P49862	Kallikrein 7	83.85%	94.00%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	83.84%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.87%	93.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.71%	90.24%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.65%	97.31%
CHEMBL204	P00734	Thrombin	82.27%	96.01%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	80.44%	97.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.12%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54589850
• LOTUS: LTS0228222
• wikiData: Q105186716