NPASS Natural Product

Natural Product: NPC224098

Natural Product ID:	NPC224098
Common Name:	Sansevistatin 2
IUPAC Name:
Synonyms:	sansevistatin 2
Molecular Formula:	C44H70O16
Standard InCHIKey:	HSOMTBUZSIVDQK-IPKCVOQPSA-N
Standard InCHI:	InChI=1S/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
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
NPO1768	Sansevieria ehrenbergii	Species	Asparagaceae	Eukaryota		Africa		PMID[15921418]

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	6
MIC	2

Activity Type	# Activity
Cell Line	7
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1081	Cell Line	BXPC-3	Homo sapiens	GI50	=	1.1	ug/ml	16480866
NPT1118	Organism	Streptococcus pneumoniae	Streptococcus pneumoniae	MIC	=	32	ug/ml	18271554
NPT168	Cell Line	P388	Mus musculus	ED50	>	10	ug/ml	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	1.6	ug/ml	Open TG-GATES in vivo data: Organ Weight
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	2	ug/ml	15165156
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50	=	1.4	ug/ml	25650896
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.62	ug/ml	25237727
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	1	ug/ml	22435669
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	10	ug/ml	PubChem BioAssay data set

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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 NPC224098 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	166
0.1-0.2	1105
0.2-0.3	3669
0.3-0.4	9241
0.4-0.5	7494
0.5-0.6	4760
0.6-0.7	2696
0.7-0.8	1210
0.8-0.85	290
0.85-0.9	130
0.9-0.95	56
0.95-1	72

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Similarity Score	Similarity Level	Natural Product ID
0.8738	High Similarity	NPC267510
0.8738	High Similarity	NPC470434
0.875	High Similarity	NPC131479
0.875	High Similarity	NPC120123
0.875	High Similarity	NPC475701

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 NPC224098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	181
0.1-0.2	1544
0.2-0.3	4339
0.3-0.4	2147
0.4-0.5	527
0.5-0.6	255
0.6-0.7	137
0.7-0.8	19
0.8-0.85	12
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
0.5841	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.5846	Remote Similarity	NPD6274	Approved
0.5847	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.5847	Remote Similarity	NPD7900	Approved
0.5849	Remote Similarity	NPD1811	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC224098 OpenBabel07101718222D 60 68 0 0 1 0 0 0 0 0999 V2000 -2.4271 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8822 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.1756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5521 1.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0880 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 -2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3559 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2219 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7482 -2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 -2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6861 2.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7482 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8200 1.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8822 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8200 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4181 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5521 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0162 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6861 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5521 -2.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0880 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4899 0.1910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1502 -3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6143 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 3.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6143 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8822 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 -2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 1.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 54 1 0 0 0 0 18 27 1 0 0 0 0 18 53 1 0 0 0 0 19 1 1 1 0 0 0 20 30 1 0 0 0 0 20 44 1 1 0 0 0 21 3 1 6 0 0 0 21 31 1 0 0 0 0 21 55 1 0 0 0 0 22 42 1 0 0 0 0 23 56 1 6 0 0 0 24 7 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 6 0 0 0 26 43 1 6 0 0 0 27 32 1 0 0 0 0 27 46 1 1 0 0 0 28 15 1 6 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 16 1 1 0 0 0 29 37 1 0 0 0 0 29 57 1 0 0 0 0 30 43 1 6 0 0 0 31 33 1 0 0 0 0 31 47 1 1 0 0 0 32 34 1 0 0 0 0 32 48 1 1 0 0 0 33 35 1 0 0 0 0 33 49 1 6 0 0 0 34 39 1 0 0 0 0 34 50 1 6 0 0 0 35 40 1 0 0 0 0 35 51 1 6 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 52 1 1 0 0 0 37 58 1 6 0 0 0 38 41 1 0 0 0 0 38 59 1 6 0 0 0 39 53 1 0 0 0 0 39 58 1 1 0 0 0 40 55 1 0 0 0 0 40 59 1 1 0 0 0 41 56 1 1 0 0 0 41 57 1 0 0 0 0 42 4 1 6 0 0 0 43 5 1 6 0 0 0 44 13 1 6 0 0 0 44 54 1 0 0 0 0 44 60 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11158752
ChEMBL	CHEMBL448194
ZINC

Physicochemical Properties

Molecular Weight:	854.47
ALogP:	-3.9529
MLogP:	4.54
XLogP:	2.376
# Rotatable Bonds:	20
Polar Surface Area:	235.68
# H-Bond Aceptor:	16
# H-Bond Donor:	8
# Rings:	9
# Heavy Atoms:	60

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