NPASS Natural Product

Natural Product: NPC5115

Natural Product ID:	NPC5115
Common Name:	Lactiflorin
IUPAC Name:
Synonyms:	Lactiflorin
Molecular Formula:	C23H26O10
Standard InCHIKey:	KEMSOUIGHYEWRY-PDQVMUKXSA-N
Standard InCHI:	InChI=1S/C23H26O10/c1-21-8-14-23(32-17-16(26)15(25)12(9-24)30-19(17)31-14)7-13(21)22(23,20(28)33-21)10-29-18(27)11-5-3-2-4-6-11/h2-6,12-17,19,24-26H,7-10H2,1H3/t12-,13?,14?,15-,16+,17-,19?,21?,22?,23?/m1/s1
Canonical SMILES:	OC[C@H]1OC2OC3CC4(C)OC(=O)C5(C3(O[C@@H]2[C@H]([C@@H]1O)O)CC45)COC(=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	Reference
NPO21458	Radix paeoniae rubra	Species	Lymnaeidae	Eukaryota		TCMID*
NPO23476	Paeonia lactiflora wild	Species	Paeoniaceae	Eukaryota		TCMID*
NPO24267	Paeonia veitchii	Species	Paeoniaceae	Eukaryota		TCMID*
NPO30226	Paeonia albiflora	Species	Paeoniaceae	Eukaryota	roots	PMID[19691309]
NPO8681	Artemisia lactiflora	Species	Asteraceae	Eukaryota		TCMID*
NPO9798	Paeonia lactiflora	Species	Paeoniaceae	Eukaryota		TCMID*

Showing 1 to 6 of 6 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1
Others	4

Activity Type	# Activity
Cell Line	5

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	89.4	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	91.5	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	86.7	%	19691309
NPT848	Cell Line	N9	Homo sapiens	Inhibition	=	81.2	%	19691309
NPT848	Cell Line	N9	Homo sapiens	IC50	>	100000	nM	19691309

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 NPC5115 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	233
0.1-0.2	890
0.2-0.3	1851
0.3-0.4	3270
0.4-0.5	6068
0.5-0.6	7667
0.6-0.7	8340
0.7-0.8	2242
0.8-0.85	206
0.85-0.9	110
0.9-0.95	9
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8323	Intermediate Similarity	NPC469438
0.8323	Intermediate Similarity	NPC254558
0.8323	Intermediate Similarity	NPC470245
0.8333	Intermediate Similarity	NPC260300
0.8343	Intermediate Similarity	NPC188217

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 NPC5115 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	244
0.1-0.2	731
0.2-0.3	1558
0.3-0.4	2869
0.4-0.5	2371
0.5-0.6	1011
0.6-0.7	323
0.7-0.8	50
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6347	Remote Similarity	NPD2799	Discontinued
0.6353	Remote Similarity	NPD7003	Approved
0.6353	Remote Similarity	NPD3750	Approved
0.6353	Remote Similarity	NPD2575	Approved
0.6364	Remote Similarity	NPD7327	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID5115 OpenBabel06191715322D 33 38 0 0 1 0 0 0 0 0999 V2000 0.9909 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -4.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -3.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2512 -4.7931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 -3.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -4.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 0.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 -3.4527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 -1.9018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6849 -0.1771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5611 -2.5872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7187 -2.4986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3741 -1.7248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0309 -2.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -1.0394 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3408 -0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.6854 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3446 -0.7739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1870 -0.8624 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2107 -2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -3.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -3.1636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 -3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.6182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -2.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7144 -1.1279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5274 -0.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 0.3408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 24 1 0 0 0 0 10 22 1 0 0 0 0 10 29 1 0 0 0 0 11 18 1 0 0 0 0 12 9 1 6 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 31 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 1 0 0 0 16 17 1 0 0 0 0 16 26 1 6 0 0 0 17 19 1 0 0 0 0 17 32 1 1 0 0 0 18 27 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 28 2 0 0 0 0 20 33 1 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5318917
ChEMBL	CHEMBL1078658
ZINC

Physicochemical Properties

Molecular Weight:	462.15
ALogP:	-1.1306
MLogP:	2.89
XLogP:	-0.285
# Rotatable Bonds:	9
Polar Surface Area:	140.98
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	33

Download Data

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