Thiobinupharidine

Details

• Internal ID: 9ccacdfe-c3b4-437f-915a-a82d86bbb0dd
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• SMILES (Canonical): CC1CCC(N2C1CCC3(C2)CC4(CCC5C(CCC(N5C4)C6=COC=C6)C)SC3)C7=COC=C7
• SMILES (Isomeric): C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7
• InChI: InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1
• InChI Key: WBMOHCBEBDKSBI-JYZUVFRYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂N₂O₂S
• Molecular Weight: 494.70 g/mol
• Exact Mass: 494.29669976 g/mol
• Topological Polar Surface Area (TPSA): 58.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 7.31
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 30343-72-7
• CHEBI:9548
• Neothiobinupharidine, (7S,13S)-
• Thionuphlutine A
• C09990
• CHEMBL423545
• SCHEMBL3129706
• DTXSID50331876
• Q27108434

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	-	0.7196	71.96%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4300	43.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8273	82.73%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9702	97.02%
P-glycoprotein inhibitior	+	0.7502	75.02%
P-glycoprotein substrate	-	0.6420	64.20%
CYP3A4 substrate	+	0.6184	61.84%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	+	0.4882	48.82%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.7884	78.84%
CYP2C19 inhibition	+	0.5156	51.56%
CYP2D6 inhibition	-	0.6041	60.41%
CYP1A2 inhibition	-	0.7184	71.84%
CYP2C8 inhibition	-	0.6382	63.82%
CYP inhibitory promiscuity	-	0.5834	58.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6843	68.43%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9539	95.39%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.8979	89.79%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8457	84.57%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6166	61.66%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6183	61.83%
Acute Oral Toxicity (c)	III	0.5143	51.43%
Estrogen receptor binding	+	0.8562	85.62%
Androgen receptor binding	+	0.6747	67.47%
Thyroid receptor binding	+	0.5486	54.86%
Glucocorticoid receptor binding	+	0.5536	55.36%
Aromatase binding	+	0.5812	58.12%
PPAR gamma	+	0.6641	66.41%
Honey bee toxicity	-	0.8947	89.47%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9617	96.17%

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	96.97%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.58%	97.25%
CHEMBL238	Q01959	Dopamine transporter	89.64%	95.88%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.55%	91.11%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.90%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.63%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.41%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.07%	93.40%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.02%	85.14%

Plants that contains it

• Achillea millefolium
• Nuphar lutea

Cross-Links

• PubChem: 442554
• NPASS: NPC70840