NPASS Natural Product

Natural Product: NPC476385

Natural Product ID:	NPC476385
Common Name:	Campneoside I
IUPAC Name:	[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:	Campneoside I
Molecular Formula:	C31H40O16
Standard InCHIKey:	OBZROZJRGRPYKZ-IUKXOIARSA-N
Standard InCHI:	InChI=1S/C31H40O16/c1-14-25(38)27(40)26(39)23(45-14)13-43-30-28(41)31(44-12-22(42-2)16-5-7-18(34)20(36)10-16)46-21(11-32)29(30)47-24(37)8-4-15-3-6-17(33)19(35)9-15/h3-10,14,21-23,25-36,38-41H,11-13H2,1-2H3/b8-4+/t14-,21+,22?,23-,25-,26-,27+,28+,29+,30+,31+/m0/s1
Canonical SMILES:	OC[C@H]1O[C@@H](OCC(c2ccc(c(c2)O)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)OC[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
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
NPO6964	Cistanche tubulosa	Species	Orobanchaceae	Eukaryota	fresh stems			PMID[20159656]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Cell Line	4

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1460	Cell Line	L929	Mus musculus	Inhibition	=	7.5	%	PubChem BioAssay data set
NPT1460	Cell Line	L929	Mus musculus	Inhibition	=	-8.8	%	18590312
NPT1460	Cell Line	L929	Mus musculus	Inhibition	=	1.9	%	22225637
NPT1460	Cell Line	L929	Mus musculus	Inhibition	=	7.7	%	9677271

Showing 1 to 4 of 4 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 NPC476385 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	211
0.1-0.2	974
0.2-0.3	2138
0.3-0.4	4866
0.4-0.5	6894
0.5-0.6	4827
0.6-0.7	6273
0.7-0.8	3916
0.8-0.85	550
0.85-0.9	126
0.9-0.95	66
0.95-1	48

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8627	High Similarity	NPC7191
0.8627	High Similarity	NPC149873
0.8647	High Similarity	NPC52097
0.8649	High Similarity	NPC140151
0.8652	High Similarity	NPC84789

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 NPC476385 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	224
0.1-0.2	770
0.2-0.3	1473
0.3-0.4	2751
0.4-0.5	2095
0.5-0.6	1235
0.6-0.7	535
0.7-0.8	74
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6617	Remote Similarity	NPD2933	Approved
0.6617	Remote Similarity	NPD2934	Approved
0.6625	Remote Similarity	NPD4236	Phase 3
0.6625	Remote Similarity	NPD4237	Approved
0.6626	Remote Similarity	NPD3536	Discontinued

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC476385 OpenBabel07101718182D 47 50 0 0 1 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 42 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 15 1 0 0 0 0 5 7 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 9 15 2 0 0 0 0 9 19 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 32 1 0 0 0 0 12 22 1 0 0 0 0 12 44 1 0 0 0 0 13 43 1 0 0 0 0 14 1 1 6 0 0 0 14 25 1 0 0 0 0 14 45 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 11 1 1 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 22 42 1 0 0 0 0 23 13 1 1 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 37 2 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 1 0 0 0 26 27 1 0 0 0 0 26 39 1 6 0 0 0 27 40 1 6 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 41 1 6 0 0 0 29 30 1 0 0 0 0 29 47 1 6 0 0 0 30 43 1 1 0 0 0 31 44 1 1 0 0 0 31 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46228759
ChEMBL	CHEMBL590462
ZINC

Physicochemical Properties

Molecular Weight:	668.23
ALogP:	-4.8266
MLogP:	3.11
XLogP:	-0.85
# Rotatable Bonds:	24
Polar Surface Area:	254.52
# H-Bond Aceptor:	12
# H-Bond Donor:	9
# Rings:	4
# Heavy Atoms:	47

Download Data

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