ANPDB

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Huncaniterine A

Canonical Smiles	COC(=O)[C@@H]1C2C[C@H]3[C@]45N1c1ccccc1[C@]5(CCN3C/C/2=C/C)CN1c2c4cccc2[C@]23[C@]41CC[C@]1([C@@H]3N(=O)(CC2)CCC1)C4C
InChI	InChI=1S/C40H46N4O3/c1-4-25-22-41-18-16-37-23-42-33-28(38-17-20-44(46)19-8-13-36(35(38)44)14-15-39(38,42)24(36)2)10-7-11-29(33)40(37)31(41)21-26(25)32(34(45)47-3)43(40)30-12-6-5-9-27(30)37/h4-7,9-12,24,26,31-32,35H,8,13-23H2,1-3H3/b25-4-/t24?,26?,31-,32-,35-,36-,37-,38+,39-,40+,44?/m0/s1
InChIKey	PSDHEEDYXNTNPY-SFDBCCBHSA-N
Formula	C₄₀H₄₆N₄O₃
HBA	6
HBD	0
MW	630.83
Rotatable Bonds	1
TPSA	59.08
LogP	5.36
Number Rings	12
Number Aromatic Rings	2
Heavy Atom Count	47
Formal Charge	0
Fraction CSP3	0.62
Exact Mass	630.36
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Pleiocarpa pycnantha	Apocynaceae	Plantae	1220085

Showing of synonyms

Ndongo JT, Mbing JN, et al. (2018). Carbazole-, aspidofractinine-, and aspidocarpamine-type alkaloids from Pleiocarpa pycnantha.. Journal of natural products,2018, 81(5), 1193-1202. [View] [PubMed]

No compound-protein relationship available.

SMILES: C1CN(C2C3)CC(=C)C3CN4c(cccc5)c5C1(C6)C24c7cccc8c7N6C9(C128)CC3(CC9)C1N(=O)(CC2)CCC3

Level: 0

Mol. Weight: 630.83 g/mol

No bioactivities available.

Absorption

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Peptidyl-prolyl cis-trans isomerase FKBP1A	P62942	FKB1A_HUMAN	Homo sapiens	3	0.7531
Mycinamicin III 3''-O-methyltransferase	Q49492	MYCF_MICGR	Micromonospora griseorubida	2	0.7093