NPASS Natural Product

Natural Product: NPC471493

Natural Product ID:	NPC471493
Common Name:	n.a.
IUPAC Name:
Synonyms:	7Beta-D-Xylosylbaccatin Iii
Molecular Formula:	C36H46O15
Standard InCHIKey:	CFXLQLVVACEBGI-VHMPTJLLSA-N
Standard InCHI:	InChI=1S/C36H46O15/c1-16-20(39)13-36(45)30(50-31(44)19-10-8-7-9-11-19)28-34(6,29(43)27(48-17(2)37)24(16)33(36,4)5)22(12-23-35(28,15-47-23)51-18(3)38)49-32-26(42)25(41)21(40)14-46-32/h7-11,20-23,25-28,30,32,39-42,45H,12-15H2,1-6H3/t20-,21+,22-,23+,25-,26+,27+,28-,30-,32+,34+,35-,36+/m0/s1
Canonical SMILES:	CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](C2(C)C)(O)[C@H]([C@H]2[C@@](C1=O)(C)[C@@H](O[C@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C[C@@H]1[C@]2(CO1)OC(=O)C)OC(=O)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32766	luteibacter sp.	Species	Rhodanobacteraceae	Bacteria				PMID[18001087]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	<	10000	nM	17346076
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	<	10000	nM	DrugMatrix in vitro pharmacology data
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	<	10000	nM	DrugMatrix in vitro pharmacology data
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	<	10000	nM	DrugMatrix in vivo data: Pathology
NPT81	Cell Line	A549	Homo sapiens	IC50	<	10000	nM	15165132

Showing 1 to 5 of 5 entries

Previous1Next

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 NPC471493 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	278
0.1-0.2	979
0.2-0.3	1884
0.3-0.4	3528
0.4-0.5	6348
0.5-0.6	7523
0.6-0.7	7552
0.7-0.8	2436
0.8-0.85	245
0.85-0.9	99
0.9-0.95	17
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.828	Intermediate Similarity	NPC475122
0.828	Intermediate Similarity	NPC472569
0.828	Intermediate Similarity	NPC472573
0.828	Intermediate Similarity	NPC476974
0.828	Intermediate Similarity	NPC472570

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC471493 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	288
0.1-0.2	781
0.2-0.3	1648
0.3-0.4	2834
0.4-0.5	2285
0.5-0.6	953
0.6-0.7	299
0.7-0.8	62
0.8-0.85	8
0.85-0.9	3
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6358	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.6358	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD2182	Approved
0.6369	Remote Similarity	NPD1653	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC471493 OpenBabel07101719522D 51 56 0 0 1 0 0 0 0 0999 V2000 -3.0693 -0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9454 -1.9454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -3.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -3.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 -2.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6004 -3.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -3.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 1.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -1.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 3.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 -1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4003 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0596 -2.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3402 -2.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 -0.9746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3826 4.1268 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5884 0.9171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.9171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6954 -1.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 3.6683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5884 2.7512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9328 -1.0316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7942 -0.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4742 -0.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -1.3444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4310 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 2.2927 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9012 -2.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 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 -1.0154 -2.1386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0493 -2.4867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -3.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -0.0654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 5.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 4.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7942 2.2927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 0.4902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -3.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6892 -2.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1768 2.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9171 0.9171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -0.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 1.3756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2374 -0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 46 1 0 0 0 0 15 35 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 37 2 0 0 0 0 17 48 1 0 0 0 0 18 38 2 0 0 0 0 18 51 1 0 0 0 0 19 31 1 0 0 0 0 20 39 1 1 0 0 0 21 25 1 0 0 0 0 21 40 1 1 0 0 0 22 34 1 1 0 0 0 22 49 1 0 0 0 0 23 35 1 1 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 6 0 0 0 26 32 1 0 0 0 0 26 42 1 1 0 0 0 27 29 1 0 0 0 0 27 48 1 1 0 0 0 28 30 1 0 0 0 0 28 34 1 1 0 0 0 28 35 1 0 0 0 0 29 34 1 0 0 0 0 29 43 2 0 0 0 0 30 36 1 6 0 0 0 30 50 1 0 0 0 0 31 44 2 0 0 0 0 31 50 1 0 0 0 0 32 46 1 0 0 0 0 32 49 1 1 0 0 0 33 36 1 0 0 0 0 34 6 1 1 0 0 0 35 51 1 6 0 0 0 36 45 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44445497
ChEMBL	CHEMBL252932
ZINC

Physicochemical Properties

Molecular Weight:	718.28
ALogP:	-2.3671
MLogP:	3.77
XLogP:	0.29
# Rotatable Bonds:	20
Polar Surface Area:	224.81
# H-Bond Aceptor:	15
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	51

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs