(1'beta)-10,11-Dimethoxytubulosan-8'-ol

Details

• Internal ID: 49bb771d-b7b5-4b20-8d1a-c3a6c1024ece
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: (1S)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol
• SMILES (Canonical): CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC
• SMILES (Isomeric): CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC
• InChI: InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25-,26-/m0/s1
• InChI Key: JRVWIILYWSBUMC-CMWZJFIZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₇N₃O₃
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.28349205 g/mol
• Topological Polar Surface Area (TPSA): 69.80 Ų
• XlogP: 4.60

Synonyms

• (1'beta)-10,11-Dimethoxytubulosan-8'-ol
• 10,11-Dimethoxytubulosan-8'-ol (1'beta)-
• Tubulosan-8'-ol, 10,11-dimethoxy-, (1'beta)-
• CHEMBL4650895
• DTXSID00971483
• CCG-36059
• CCG-37743

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	10 nM	Potency	via Super-PRED
CHEMBL1293232	Q16637	Survival motor neuron protein	707.9 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.58%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	98.33%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.52%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.20%	93.99%
CHEMBL2535	P11166	Glucose transporter	94.52%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	91.88%	89.62%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	90.32%	95.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.90%	91.79%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.32%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.01%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.78%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.83%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.60%	95.89%
CHEMBL206	P03372	Estrogen receptor alpha	85.97%	97.64%
CHEMBL5747	Q92793	CREB-binding protein	85.68%	95.12%
CHEMBL3438	Q05513	Protein kinase C zeta	85.27%	88.48%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.74%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.29%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.24%	82.38%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	82.85%	97.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.71%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.44%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL255	P29275	Adenosine A2b receptor	80.47%	98.59%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.20%	85.00%

Plants that contains it

• Alangium longiflorum

Cross-Links

• PubChem: 165327
• LOTUS: LTS0044963
• wikiData: Q82954997