NPASS Natural Product

Natural Product: NPC471052

Natural Product ID:	NPC471052
Common Name:	Symplostatin 6
IUPAC Name:	sodium;[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2,5-dibenzyl-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] sulfate
Synonyms:	symplostatin 6
Molecular Formula:	C46H63N7O15S.Na
Standard InCHIKey:	BPQXOHCKAQYHKH-VODUYPEISA-M
Standard InCHI:	InChI=1S/C46H63N7O15S.Na/c1-9-30-39(55)48-31-20-21-35(54)53(44(31)60)33(23-29-18-14-11-15-19-29)45(61)52(7)32(22-28-16-12-10-13-17-28)40(56)50-37(26(4)5)46(62)68-27(6)38(43(59)47-30)51-42(58)36(25(2)3)49-41(57)34(66-8)24-67-69(63,64)65;/h9-19,25-27,31-38,54H,20-24H2,1-8H3,(H,47,59)(H,48,55)(H,49,57)(H,50,56)(H,51,58)(H,63,64,65);/q;+1/p-1/b30-9-;/t27-,31+,32+,33+,34-,35-,36+,37+,38+;/m1./s1
Canonical SMILES:	CO[C@@H](C(=N[C@H](C(=N[C@H]1[C@@H](C)OC(=O)[C@@H](N=C(O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](N2C(=O)[C@@H](N=C(/C(=C/C)/N=C1O)[O-])CC[C@H]2O)Cc1ccccc1)C(C)C)O)C(C)C)O)COS(=O)(=O)O.[Na+]
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
NPO33098	cyanobacteria	Phylum	NA	Bacteria				PMID[23350733]

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Biological Activity

Activity Type	# Activity
IC50	4
Others	1

Activity Type	# Activity
Individual Protein	1
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	89	nM	12193011
NPT2	Others	Unspecified		IC50	=	503	nM	19660948
NPT2	Others	Unspecified		Activity	=	90.6	%	22954735
NPT2	Others	Unspecified		IC50	>	10000	nM	17125241
NPT279	Individual Protein	Leukocyte elastase	Homo sapiens	IC50	=	121	nM	23357036

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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 NPC471052 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	113
0.1-0.2	639
0.2-0.3	1929
0.3-0.4	8735
0.4-0.5	15582
0.5-0.6	3275
0.6-0.7	414
0.7-0.8	143
0.8-0.85	46
0.85-0.9	7
0.9-0.95	4
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7005	Intermediate Similarity	NPC277306
0.7016	Intermediate Similarity	NPC469443
0.7026	Intermediate Similarity	NPC469444
0.7027	Intermediate Similarity	NPC234069
0.7029	Intermediate Similarity	NPC254700

Showing 1 to 5 of 200 entries

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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 NPC471052 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	330
0.2-0.3	591
0.3-0.4	1449
0.4-0.5	3710
0.5-0.6	2507
0.6-0.7	442
0.7-0.8	25
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
0.6402	Remote Similarity	NPD7979	Clinical (unspecified phase)
0.6404	Remote Similarity	NPD3067	Approved
0.6407	Remote Similarity	NPD4684	Phase 3
0.6407	Remote Similarity	NPD3908	Approved
0.6407	Remote Similarity	NPD4686	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC471052 OpenBabel07101718272D 69 72 0 0 1 0 0 0 0 0999 V2000 7.6280 -1.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3878 -3.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8473 -8.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4807 -8.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 -5.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2022 -6.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -7.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2464 -10.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6453 -0.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1957 -10.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5876 -10.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6858 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2637 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4861 -9.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8779 -9.2638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3447 -1.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9226 -2.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5106 -2.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -3.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4080 -7.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6220 -3.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -7.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -4.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -8.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 -5.2639 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.8272 -9.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9631 -2.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1314 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9347 -1.5981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.7491 -6.4785 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 13.6625 -3.8179 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4422 -6.8317 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.6429 -3.3817 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3878 -5.1468 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0222 -7.1690 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7926 -4.3043 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.0222 -1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9347 -7.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -5.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 -5.1468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 -3.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7491 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6625 -4.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1314 -6.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 -2.4893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -1.3593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -5.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9917 -7.2494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -4.3043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 -5.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3466 -2.8978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7916 -4.3431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7834 -0.4966 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.3255 -7.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -5.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8470 -5.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0326 -3.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4080 -1.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6220 -4.9508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5993 -7.5926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -9.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -7.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -6.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4422 -8.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 -6.1194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -8.5166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 52 1 0 0 0 0 8 66 1 0 0 0 0 9 30 2 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 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 35 1 0 0 0 0 22 28 1 0 0 0 0 22 32 1 0 0 0 0 23 29 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 67 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 27 68 1 0 0 0 0 30 39 1 0 0 0 0 30 47 1 0 0 0 0 31 44 1 0 0 0 0 31 48 1 0 0 0 0 32 40 1 0 0 0 0 32 52 1 0 0 0 0 33 45 1 0 0 0 0 33 53 1 0 0 0 0 34 41 1 0 0 0 0 34 66 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 42 1 0 0 0 0 36 49 1 0 0 0 0 37 46 1 0 0 0 0 37 50 1 0 0 0 0 38 43 1 0 0 0 0 38 51 1 0 0 0 0 39 48 2 0 0 0 0 39 55 1 0 0 0 0 40 50 2 0 0 0 0 40 56 1 0 0 0 0 41 49 2 0 0 0 0 41 57 1 0 0 0 0 42 51 2 0 0 0 0 42 58 1 0 0 0 0 43 47 2 0 0 0 0 43 59 1 0 0 0 0 44 53 1 0 0 0 0 44 60 2 0 0 0 0 45 52 1 0 0 0 0 45 61 2 0 0 0 0 46 62 2 0 0 0 0 46 68 1 0 0 0 0 63 69 1 0 0 0 0 64 69 2 0 0 0 0 65 69 2 0 0 0 0 67 69 1 0 0 0 0 M CHG 1 55 -1 M END $$$$

External Identifiers

PubChem CID	71562455
ChEMBL	CHEMBL2338553
ZINC

Physicochemical Properties

Molecular Weight:	984.40
ALogP:	-3.1653
MLogP:	3.99
XLogP:	4.713
# Rotatable Bonds:	29
Polar Surface Area:	334.14
# H-Bond Aceptor:	22
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	69

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General Info & Identifiers & Properties
Structure MOL file
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