(7aS)-6,7,7a,8-Tetrahydro-10-methoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol

Details

• Internal ID: a11c87fd-fae5-45d9-ae56-d7d5d6cfe98c
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (12S)-16-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaen-17-ol
• SMILES (Canonical): CN1CCC2=CC3=C(C4=C2C1CC5=CC(=C(C=C54)O)OC)OCO3
• SMILES (Isomeric): CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC(=C(C=C54)O)OC)OCO3
• InChI: InChI=1S/C19H19NO4/c1-20-4-3-10-6-16-19(24-9-23-16)18-12-8-14(21)15(22-2)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1
• InChI Key: JCAGCHGPDTYNCD-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₄
• Molecular Weight: 325.40 g/mol
• Exact Mass: 325.13140809 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.90

Synonyms

• (7aS)-6,7,7a,8-Tetrahydro-10-methoxy-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinolin-11-ol
• 25368-02-9

2D Structure

ADMET Properties (via admetSAR 2)

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

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	98.84%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.25%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.27%	91.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.53%	91.79%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	93.14%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.85%	95.56%
CHEMBL2056	P21728	Dopamine D1 receptor	92.05%	91.00%
CHEMBL217	P14416	Dopamine D2 receptor	91.12%	95.62%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	90.69%	96.86%
CHEMBL3438	Q05513	Protein kinase C zeta	90.63%	88.48%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.15%	93.40%
CHEMBL4208	P20618	Proteasome component C5	89.18%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.14%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.08%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.43%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.39%	89.62%
CHEMBL261	P00915	Carbonic anhydrase I	87.48%	96.76%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.09%	95.78%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.03%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.96%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.61%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.19%	82.38%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.10%	93.99%
CHEMBL5747	Q92793	CREB-binding protein	82.96%	95.12%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.48%	90.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.25%	91.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.98%	89.50%
CHEMBL2535	P11166	Glucose transporter	81.02%	98.75%

Plants that contains it

• Stephania pierrei

Cross-Links

• PubChem: 162984010
• LOTUS: LTS0219930
• wikiData: Q105124678