NPASS Natural Product

Natural Product: NPC473005

Natural Product ID:	NPC473005
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C40H44N4O6
Standard InCHIKey:	KBADRMCVUDWFPW-TWLSCIBJSA-N
Standard InCHI:	InChI=1S/C40H44N4O6/c1-5-21-17-43-33-15-39(37(43)45,35-13-25(21)27(33)19-49-35)29-9-7-23(47-3)11-31(29)41-42-32-12-24(48-4)8-10-30(32)40-16-34-28-20-50-36(40)14-26(28)22(6-2)18-44(34)38(40)46/h5-12,25-28,33-36H,13-20H2,1-4H3/b21-5+,22-6+,42-41+/t25-,26-,27-,28-,33-,34-,35+,36+,39-,40-/m0/s1
Canonical SMILES:	C/C=C/1CN2[C@@H]3[C@@H]4[C@H]1C[C@H]([C@](C2=O)(C3)c1ccc(cc1/N=N/c1cc(OC)ccc1[C@@]12C[C@@H]3N(C2=O)C/C(=CC)/[C@@H]2C[C@H]1OC[C@H]32)OC)OC4
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21995	Gelsemium elegans	Species	Gelsemiaceae	Eukaryota				PMID[26222693]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	10.6019/CHEMBL1201861
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	38410	nM	20408555

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Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC473005 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	1289
0.2-0.3	4213
0.3-0.4	8514
0.4-0.5	9545
0.5-0.6	6040
0.6-0.7	936
0.7-0.8	55
0.8-0.85	5
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.6617	Remote Similarity	NPC293255
0.662	Remote Similarity	NPC193906
0.662	Remote Similarity	NPC23080
0.6633	Remote Similarity	NPC472102
0.6633	Remote Similarity	NPC309531

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC473005 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	681
0.2-0.3	794
0.3-0.4	1519
0.4-0.5	2929
0.5-0.6	2572
0.6-0.7	453
0.7-0.8	15
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6301	Remote Similarity	NPD3416	Discontinued
0.6304	Remote Similarity	NPD8427	Approved
0.6304	Remote Similarity	NPD8429	Approved
0.6304	Remote Similarity	NPD8428	Approved
0.6311	Remote Similarity	NPD8099	Discontinued

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Structure

NPC473005 OpenBabel07101718332D 50 59 0 0 1 0 0 0 0 0999 V2000 6.9753 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0872 -2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -7.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5356 -1.4235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 -5.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8186 -4.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -3.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 -2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -1.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3011 -3.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 -1.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 -2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 -3.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -2.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 -2.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -4.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9670 -2.3403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3073 -2.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3282 -2.8897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1895 -1.6081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8002 -3.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -3.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 -0.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1951 -3.5336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2362 -0.9522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7736 -2.5684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3939 -1.4954 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1263 -2.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9786 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3472 -0.8395 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9232 -2.2632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0646 -1.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7222 -1.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -5.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 1.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0231 -3.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -2.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 23 2 0 0 0 0 11 31 1 0 0 0 0 12 24 2 0 0 0 0 12 32 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 13 1 1 0 0 0 25 27 1 0 0 0 0 26 14 1 6 0 0 0 26 28 1 0 0 0 0 27 19 1 6 0 0 0 27 33 1 0 0 0 0 28 20 1 6 0 0 0 28 34 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 15 1 6 0 0 0 33 43 1 0 0 0 0 34 16 1 6 0 0 0 34 44 1 0 0 0 0 35 39 1 1 0 0 0 35 49 1 0 0 0 0 36 40 1 6 0 0 0 36 50 1 0 0 0 0 37 39 1 0 0 0 0 37 43 1 0 0 0 0 37 45 2 0 0 0 0 38 40 1 0 0 0 0 38 44 1 0 0 0 0 38 46 2 0 0 0 0 39 29 1 1 0 0 0 40 30 1 6 0 0 0 41 42 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3597661
ZINC

Physicochemical Properties

Molecular Weight:	676.33
ALogP:	-1.1976
MLogP:	4.76
XLogP:	3.772
# Rotatable Bonds:	10
Polar Surface Area:	102.26
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	8
# Heavy Atoms:	50

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