NPASS Natural Product

Natural Product: NPC472486

Natural Product ID:	NPC472486
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O3
Standard InCHIKey:	ITXNSRHFHSYGII-YDNJNAECSA-N
Standard InCHI:	InChI=1S/C20H32O3/c1-11-12-9-13(21)16-19(4)7-6-15(22)18(2,3)14(19)5-8-20(16,10-12)17(11)23/h11-16,21-22H,5-10H2,1-4H3/t11-,12-,13+,14-,15-,16+,19-,20-/m1/s1
Canonical SMILES:	O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@]1(C)CC[C@H](C([C@H]1CC3)(C)C)O)C(=O)[C@@H]2C
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
NPO32442	jungermannia fauriana	Species	Jungermanniaceae	Eukaryota		Guangxi Zhuang Autonomous Region, China		PMID[25856683]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	14

Activity Type	# Activity
Cell Line	6
Others	8

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	IC50	>	50000	nM	21489660
NPT114	Cell Line	LoVo	Homo sapiens	IC50	>	50000	nM	12398546
NPT2	Others	Unspecified		IC50	>	50000	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		IC50	>	50000	nM	18327911
NPT2	Others	Unspecified		IC50	>	50000	nM	19805556
NPT2	Others	Unspecified		IC50	>	50000	nM	26046820
NPT2	Others	Unspecified		IC50	>	50000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50	>	50000	nM	23675651
NPT2	Others	Unspecified		IC50	>	50000	nM	16441079
NPT2	Others	Unspecified		IC50	>	50000	nM	26264847

Showing 1 to 10 of 14 entries

Previous1 2Next

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 NPC472486 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	183
0.1-0.2	1812
0.2-0.3	6830
0.3-0.4	10617
0.4-0.5	4292
0.5-0.6	3861
0.6-0.7	2267
0.7-0.8	881
0.8-0.85	78
0.85-0.9	40
0.9-0.95	23
0.95-1	5

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7867	Intermediate Similarity	NPC299948
0.7867	Intermediate Similarity	NPC470830
0.7867	Intermediate Similarity	NPC66407
0.7867	Intermediate Similarity	NPC64466
0.7867	Intermediate Similarity	NPC129829

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 NPC472486 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	267
0.1-0.2	3031
0.2-0.3	3878
0.3-0.4	1280
0.4-0.5	291
0.5-0.6	217
0.6-0.7	146
0.7-0.8	29
0.8-0.85	3
0.85-0.9	14
0.9-0.95	5
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5965	Remote Similarity	NPD6370	Approved
0.5979	Remote Similarity	NPD5281	Approved
0.5979	Remote Similarity	NPD5284	Approved
0.6018	Remote Similarity	NPD6291	Clinical (unspecified phase)
0.6018	Remote Similarity	NPD6908	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC472486 OpenBabel07101718182D 23 26 0 0 1 0 0 0 0 0999 V2000 -1.4576 2.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8709 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 1.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 1.2185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5775 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5630 1.1691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2472 0.7201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8709 1.8002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0896 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.0801 0.0000 C 0 0 1 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 -0.3405 2.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 2.3002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 1 1 1 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 9 1 1 0 0 0 13 16 1 0 0 0 0 13 21 1 6 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 18 1 0 0 0 0 15 22 1 1 0 0 0 16 19 1 1 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 19 4 1 1 0 0 0 20 8 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3426494
ZINC

Physicochemical Properties

Molecular Weight:	320.24
ALogP:	-0.0725
MLogP:	3.33
XLogP:	2.545
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

Download Data

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