ANPDB

Select a section from the left sidebar

Amataine

Canonical Smiles	COC(=O)C1=C2Nc3c(C42[C@@H]2[C@@]5(C1)CCOC5C[C@]1(N2CC4)C[C@@]24O[C@H]1N1[C@@H]4C4(c5c1c(OC)ccc5)[C@@H]1[C@@]5(C2)CCOC5CCN1CC4)cccc3
InChI	InChI=1S/C43H48N4O6/c1-49-28-9-5-7-26-31(28)47-36-41(22-39-14-19-51-29(39)10-15-45-16-11-43(26,36)34(39)45)23-40(37(47)53-41)21-30-38(13-18-52-30)20-24(33(48)50-2)32-42(12-17-46(40)35(38)42)25-6-3-4-8-27(25)44-32/h3-9,29-30,34-37,44H,10-23H2,1-2H3/t29?,30?,34-,35-,36-,37+,38+,39+,40-,41-,42?,43?/m0/s1
InChIKey	MOSOQUZHQBRJPD-QCFQZQTQSA-N
Formula	C₄₃H₄₈N₄O₆
HBA	10
HBD	1
MW	716.88
Rotatable Bonds	2
TPSA	84.97
LogP	4.46
Number Rings	14
Number Aromatic Rings	2
Heavy Atom Count	53
Formal Charge	0
Fraction CSP3	0.65
Exact Mass	716.36
Number of Lipinski Rule Violations	1

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Hedranthera barteri	Apocynaceae	Plantae	141540

Showing of synonyms

Agwada V, Patel MB, et al. (1970). Die Alkaloide aus Hedranthera barteri (Hook. f.) Pichonl. 139. Mitteilung uber die Alkaloide. Helvetica Chimica Acta,1970,53(7),1567-1577. [View]

Pubchem: 441539

Kegg Ligand: C08433

Chebi: 2625

Metabolights: MTBLC2625

Bindingdb: 50044111

No compound-protein relationship available.

SMILES: c1cccc(c1C234)NC2=CCC56C3N(CC4)C7(CC5OCC6)C8N9c1c(cccc1)C12C3C4(CC(O8)(C19)C7)C(OCC4)CCN3CC2

Level: 0

Mol. Weight: 716.88 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7142
Acetolactate synthase, chloroplastic	P17597	ILVB_ARATH	Arabidopsis thaliana	2	0.7142