Thalmine

Details

• Internal ID: a85b5491-869f-4680-90df-323af46f64c3
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
• SMILES (Canonical): CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
• SMILES (Isomeric): CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
• InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
• InChI Key: CASHVZNATRNXDE-KYJUHHDHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28863700 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 6.86
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 7682-65-7
• C09659
• CHEBI:9514
• DTXSID10331812
• Q27108421

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7785	77.85%
Caco-2	+	0.5937	59.37%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4018	40.18%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9951	99.51%
P-glycoprotein inhibitior	+	0.9396	93.96%
P-glycoprotein substrate	+	0.6873	68.73%
CYP3A4 substrate	+	0.6674	66.74%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.9461	94.61%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.8420	84.20%
CYP2C8 inhibition	+	0.5717	57.17%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6661	66.61%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9436	94.36%
Skin irritation	-	0.7741	77.41%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9196	91.96%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8913	89.13%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8250	82.50%
Acute Oral Toxicity (c)	III	0.7126	71.26%
Estrogen receptor binding	+	0.7589	75.89%
Androgen receptor binding	+	0.7095	70.95%
Thyroid receptor binding	+	0.6314	63.14%
Glucocorticoid receptor binding	+	0.8823	88.23%
Aromatase binding	+	0.6047	60.47%
PPAR gamma	+	0.6628	66.28%
Honey bee toxicity	-	0.7199	71.99%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8266	82.66%

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	99.46%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	95.54%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.08%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.97%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.73%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.01%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.77%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.61%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	88.38%	95.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.08%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	86.46%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.26%	89.00%
CHEMBL2535	P11166	Glucose transporter	86.21%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.25%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.21%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.06%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.00%	89.50%
CHEMBL4208	P20618	Proteasome component C5	83.53%	90.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.40%	95.78%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.29%	90.95%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.50%	82.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.86%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.82%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.44%	91.03%

Plants that contains it

• Ocotea puberula
• Thalictrum cultratum
• Thalictrum foliolosum
• Thalictrum minus

Cross-Links

• PubChem: 442366
• NPASS: NPC2706
• LOTUS: LTS0155727
• wikiData: Q27108421