NPASS Natural Product

Natural Product: NPC71348

Natural Product ID:	NPC71348
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H46O7
Standard InCHIKey:	BSGPJBALTHTFJC-AOONZWGDSA-N
Standard InCHI:	InChI=1S/C32H46O7/c1-16(14-33)17(2)27(37)28(38)19(4)26-23(39-20(5)34)13-30(7)24-12-22(36)25-18(3)21(35)8-9-32(25)15-31(24,32)11-10-29(26,30)6/h8-9,16,18-19,22-26,28,33,36,38H,2,10-15H2,1,3-7H3/t16-,18+,19-,22+,23-,24-,25+,26-,28+,29+,30-,31-,32+/m0/s1
Canonical SMILES:	OC[C@@H](C(=C)C(=O)[C@@H]([C@H]([C@H]1[C@@H](OC(=O)C)C[C@@]2([C@]1(C)CC[C@@]13[C@H]2C[C@H]([C@@H]2[C@]3(C1)C=CC(=O)[C@H]2C)O)C)C)O)C
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
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22206869]
NPO16384	Neoboutonia melleri	Species	Euphorbiaceae	Eukaryota				PMID[22168134]

Showing 1 to 2 of 2 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Others	6

Show entries

Search:

Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	FC	=	35		PubChem BioAssay data set
NPT2	Others	Unspecified	IC50	>	1000000	nM	17461599
NPT2	Others	Unspecified	FC	=	1.1		9857088
NPT2	Others	Unspecified	IC50	>	1000000	nM	25517209
NPT2	Others	Unspecified	FC	=	35		15104480
NPT2	Others	Unspecified	FC	=	1.1		26126961

Showing 1 to 6 of 6 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 NPC71348 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	170
0.1-0.2	848
0.2-0.3	2854
0.3-0.4	5654
0.4-0.5	9532
0.5-0.6	4448
0.6-0.7	4297
0.7-0.8	2685
0.8-0.85	347
0.85-0.9	39
0.9-0.95	7
0.95-1	8

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8182	Intermediate Similarity	NPC48733
0.8182	Intermediate Similarity	NPC319077
0.8182	Intermediate Similarity	NPC214264
0.8182	Intermediate Similarity	NPC102352
0.8182	Intermediate Similarity	NPC49958

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 NPC71348 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	169
0.1-0.2	1339
0.2-0.3	3557
0.3-0.4	2641
0.4-0.5	882
0.5-0.6	226
0.6-0.7	169
0.7-0.8	100
0.8-0.85	46
0.85-0.9	30
0.9-0.95	2
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.686	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.687	Remote Similarity	NPD4225	Approved
0.6875	Remote Similarity	NPD5779	Approved
0.6875	Remote Similarity	NPD5133	Approved
0.6875	Remote Similarity	NPD5778	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC71348 OpenBabel07101718192D 39 43 0 0 1 0 0 0 0 0999 V2000 5.7633 5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 3.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6369 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 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 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 5.6132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4762 4.6622 0.0000 C 0 0 0 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 3.8581 2.7601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6369 0.1340 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 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 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 3.5491 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4980 4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 3.5032 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 2 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 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4251 7.3074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 -0.7321 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 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 5.1974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 3.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1369 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 17 2 0 0 0 0 5 20 1 0 0 0 0 6 29 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 12 22 1 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 1 1 6 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 18 3 1 6 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 4 1 1 0 0 0 19 26 1 0 0 0 0 19 28 1 0 0 0 0 20 34 2 0 0 0 0 20 39 1 0 0 0 0 21 35 2 0 0 0 0 22 25 1 0 0 0 0 22 36 1 1 0 0 0 23 26 1 0 0 0 0 23 39 1 1 0 0 0 24 30 1 6 0 0 0 24 31 1 0 0 0 0 25 32 1 1 0 0 0 26 29 1 1 0 0 0 27 28 1 0 0 0 0 27 37 2 0 0 0 0 28 38 1 1 0 0 0 29 30 1 1 0 0 0 30 7 1 6 0 0 0 31 32 1 6 0 0 0 32 9 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	57331960
ChEMBL	CHEMBL1941157
ZINC

Physicochemical Properties

Molecular Weight:	542.32
ALogP:	-0.2971
MLogP:	4.21
XLogP:	3.524
# Rotatable Bonds:	17
Polar Surface Area:	121.13
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	39

Download Data

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