NPASS Natural Product

Natural Product: NPC108227

Natural Product ID:	NPC108227
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C43H70O15
Standard InCHIKey:	AYWNHWGQTMCQIV-PENCHUSISA-N
Standard InCHI:	InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36-,39+,40-,41+,42-,43+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@]4([C@@]5([C@@H]2C(C)(C)[C@H](CC5)O[C@@H]2OC[C@H]([C@@H]([C@H]2OC(=O)C)O)O)C4)CC[C@]2([C@@]3(C)C[C@@H]([C@@H]2[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)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
NPO15715	Astragalus mongholicus	Species	Fabaceae	Eukaryota				PMID[25518943]
NPO24846	Astragalus membranaceus	Species	Fabaceae	Eukaryota				PMID[25068786]

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Biological Activity

Activity Type	# Activity
GI50	59

Activity Type	# Activity
Cell Line	59

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	45289.76	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	35645.11	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	85506.67	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	42169.65	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	25409.73	nM	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 NPC108227 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	266
0.1-0.2	2360
0.2-0.3	6607
0.3-0.4	9872
0.4-0.5	4892
0.5-0.6	3483
0.6-0.7	2049
0.7-0.8	1060
0.8-0.85	127
0.85-0.9	101
0.9-0.95	55
0.95-1	17

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Similarity Score	Similarity Level	Natural Product ID
0.8333	Intermediate Similarity	NPC79193
0.8333	Intermediate Similarity	NPC310031
0.8333	Intermediate Similarity	NPC80191
0.8349	Intermediate Similarity	NPC179429
0.835	Intermediate Similarity	NPC469827

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 NPC108227 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	306
0.1-0.2	3481
0.2-0.3	3668
0.3-0.4	1005
0.4-0.5	385
0.5-0.6	230
0.6-0.7	64
0.7-0.8	20
0.8-0.85	0
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.561	Remote Similarity	NPD6011	Approved
0.562	Remote Similarity	NPD8081	Approved
0.5639	Remote Similarity	NPD6336	Discontinued
0.5641	Remote Similarity	NPD6083	Phase 2

Showing 1 to 5 of 153 entries

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Structure

CID108227 OpenBabel06191715452D 58 65 0 0 1 0 0 0 0 0999 V2000 -5.1260 3.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 2.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -5.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -5.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 -2.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5616 -3.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -3.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 -2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 -0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7097 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -1.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7089 0.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2718 -0.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2699 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1255 2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2721 -1.4783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1243 -0.0015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8542 1.4803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4174 2.9612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7091 0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7082 0.9862 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5479 -4.0848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1247 0.9848 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4171 3.9480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5624 4.4411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7080 3.9475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2708 1.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4189 -1.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0003 0.9867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7083 2.9607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4165 0.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8544 1.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 -4.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 -1.4788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5639 -0.4926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4194 -2.9576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8547 -0.4931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1265 2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 2.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1551 -1.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9782 -0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 1.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 4.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 5.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 4.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 -5.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 2.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -3.9311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 41 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 42 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 44 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 45 2 0 0 0 0 20 54 1 0 0 0 0 21 33 1 0 0 0 0 21 46 1 6 0 0 0 22 28 1 0 0 0 0 22 47 1 1 0 0 0 23 34 1 0 0 0 0 23 55 1 1 0 0 0 24 17 1 1 0 0 0 24 29 1 0 0 0 0 24 56 1 0 0 0 0 25 40 1 1 0 0 0 25 42 1 0 0 0 0 26 37 1 0 0 0 0 26 57 1 6 0 0 0 27 38 1 1 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 48 1 6 0 0 0 29 30 1 0 0 0 0 29 49 1 6 0 0 0 30 31 1 0 0 0 0 30 50 1 1 0 0 0 31 35 1 0 0 0 0 31 51 1 6 0 0 0 32 36 1 0 0 0 0 32 54 1 1 0 0 0 33 39 1 6 0 0 0 33 41 1 0 0 0 0 34 37 1 0 0 0 0 34 43 1 6 0 0 0 35 55 1 1 0 0 0 35 56 1 0 0 0 0 36 53 1 0 0 0 0 36 57 1 6 0 0 0 38 52 1 0 0 0 0 39 40 1 6 0 0 0 40 7 1 1 0 0 0 41 8 1 6 0 0 0 41 58 1 0 0 0 0 42 43 1 1 0 0 0 43 12 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	13996693
ChEMBL	CHEMBL3392006
ZINC

Physicochemical Properties

Molecular Weight:	826.47
ALogP:	-2.9883
MLogP:	4.54
XLogP:	3.637
# Rotatable Bonds:	25
Polar Surface Area:	234.29
# H-Bond Aceptor:	15
# H-Bond Donor:	8
# Rings:	8
# Heavy Atoms:	58

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