Dapholdhamine A

Details

• Internal ID: 0596e956-1c95-4b88-b4c8-27255eba67d3
• Taxonomy: Alkaloids and derivatives > Daphniphylline-type alkaloids
• IUPAC Name: 3-[(1R,4R,5S,8S,9R,12S,13R,14R)-8-hydroxy-5,9-dimethyl-11-azahexacyclo[9.6.1.01,14.04,18.05,13.08,12]octadecan-13-yl]propanoic acid
• SMILES (Canonical): CC1CN2C3C4CCC35CCCC5C6(C2C1(CCC46C)O)CCC(=O)O
• SMILES (Isomeric): C[C@@H]1CN2[C@@H]3[C@@]1(CC[C@@]4([C@]3([C@@H]5CCC[C@]56C2[C@@H]4CC6)CCC(=O)O)C)O
• InChI: InChI=1S/C22H33NO3/c1-13-12-23-17-14-5-8-20(17)7-3-4-15(20)21(9-6-16(24)25)18(23)22(13,26)11-10-19(14,21)2/h13-15,17-18,26H,3-12H2,1-2H3,(H,24,25)/t13-,14+,15-,17?,18+,19+,20-,21+,22+/m1/s1
• InChI Key: MUGPALRHVRSORL-AJLGVFPASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₃NO₃
• Molecular Weight: 359.50 g/mol
• Exact Mass: 359.24604391 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: 0.90

Synonyms

• CHEMBL563837

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.37%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.00%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.97%	96.61%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.63%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	91.29%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.63%	93.00%
CHEMBL233	P35372	Mu opioid receptor	89.24%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.81%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.16%	89.05%
CHEMBL340	P08684	Cytochrome P450 3A4	85.34%	91.19%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.94%	97.50%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	83.39%	98.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.86%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.73%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.21%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.41%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.12%	92.94%

Plants that contains it

• Daphniphyllum pentandrum

Cross-Links

• PubChem: 45269101
• LOTUS: LTS0231277
• wikiData: Q105172328