NPASS Natural Product

Natural Product: NPC473400

Natural Product ID:	NPC473400
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C45H55NO14
Standard InCHIKey:	OKEKLOJNCOIPIT-ZCOVNTAASA-N
Standard InCHI:	InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)/t23?,29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
Canonical SMILES:	CCC(C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)O)OC(=O)C)O)c1ccccc1)O)C
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
NPO32766	luteibacter sp.	Species	Rhodanobacteraceae	Bacteria				PMID[18001087]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	650	nM	12502361
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	1570	nM	19919064
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	3300	nM	20073490
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	530	nM	11473426
NPT81	Cell Line	A549	Homo sapiens	IC50	=	2240	nM	20570526

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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 NPC473400 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	178
0.1-0.2	794
0.2-0.3	1853
0.3-0.4	4028
0.4-0.5	8498
0.5-0.6	10273
0.6-0.7	4784
0.7-0.8	400
0.8-0.85	52
0.85-0.9	0
0.9-0.95	8
0.95-1	21

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Similarity Score	Similarity Level	Natural Product ID
0.7486	Intermediate Similarity	NPC209592
0.7486	Intermediate Similarity	NPC5115
0.7486	Intermediate Similarity	NPC48599
0.7486	Intermediate Similarity	NPC477737
0.7514	Intermediate Similarity	NPC40138

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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 NPC473400 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	539
0.2-0.3	942
0.3-0.4	2134
0.4-0.5	3153
0.5-0.6	1860
0.6-0.7	329
0.7-0.8	40
0.8-0.85	2
0.85-0.9	1
0.9-0.95	4
0.95-1	4

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6256	Remote Similarity	NPD6104	Discontinued
0.6256	Remote Similarity	NPD7038	Approved
0.6256	Remote Similarity	NPD7039	Approved
0.6262	Remote Similarity	NPD7683	Discontinued
0.6262	Remote Similarity	NPD5006	Approved

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Structure

NPC473400 OpenBabel07101719182D 60 65 0 0 1 0 0 0 0 0999 V2000 -7.1318 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8896 -2.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 0.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 3.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 3.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3397 -5.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2310 3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 -4.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 -4.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 3.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7247 -3.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -4.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 2.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7463 3.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1535 -2.4029 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4616 1.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 1.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5819 -3.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 2.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 0.9861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6071 -0.9278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7271 1.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -2.5482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9669 -1.9834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9672 1.0437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8035 0.4639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5033 0.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.3601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2963 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4713 2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 -1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9235 2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0273 2.1637 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5602 -2.1932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0969 2.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 1.9682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -1.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 -2.3385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0681 -0.4960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1752 -3.6779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 3.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9452 -0.7084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 3.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8871 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 0.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 1.8446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 25 1 0 0 0 0 5 26 1 0 0 0 0 6 42 1 0 0 0 0 7 42 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 27 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 22 44 1 0 0 0 0 22 56 1 0 0 0 0 23 39 1 0 0 0 0 24 29 1 0 0 0 0 24 32 2 0 0 0 0 25 47 2 0 0 0 0 25 57 1 0 0 0 0 26 48 2 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 28 40 1 0 0 0 0 29 58 1 6 0 0 0 30 43 1 1 0 0 0 30 49 1 0 0 0 0 31 44 1 6 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 42 1 0 0 0 0 33 34 1 0 0 0 0 33 46 1 6 0 0 0 34 41 1 0 0 0 0 34 50 1 6 0 0 0 35 37 1 0 0 0 0 35 57 1 6 0 0 0 36 38 1 0 0 0 0 36 43 1 6 0 0 0 36 44 1 0 0 0 0 37 43 1 0 0 0 0 37 51 2 0 0 0 0 38 45 1 1 0 0 0 38 59 1 0 0 0 0 39 46 2 3 0 0 0 39 52 1 0 0 0 0 40 53 2 0 0 0 0 40 59 1 0 0 0 0 41 54 2 0 0 0 0 41 58 1 0 0 0 0 42 45 1 0 0 0 0 43 8 1 6 0 0 0 44 60 1 1 0 0 0 45 55 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	154164
ChEMBL	CHEMBL412193
ZINC

Physicochemical Properties

Molecular Weight:	833.36
ALogP:	-1.5651
MLogP:	4.76
XLogP:	5.005
# Rotatable Bonds:	27
Polar Surface Area:	224.78
# H-Bond Aceptor:	15
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	60

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