NPASS Natural Product

Natural Product: NPC178981

Natural Product ID:	NPC178981
Common Name:	Asparacosin A
IUPAC Name:
Synonyms:
Molecular Formula:	C27H40O5
Standard InCHIKey:	YWWQQPDLTAKFSH-ANLDUCOMSA-N
Standard InCHI:	InChI=1S/C27H40O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h11,15-16,19-23,29-30H,5-10,12-14H2,1-4H3/t15-,16-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1
Canonical SMILES:	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2([C@@H](C1)[C@@H]1CCC3=CC(=O)CC[C@@]3([C@H]1C[C@H]2O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota				TM-MC*
NPO11694	Asparagus cochinchinensis	Species	Asparagaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT1851	Cell Line	Col2	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT737	Cell Line	HUVEC	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	>	20	ug/ml	14987058
NPT91	Cell Line	KB	Homo sapiens	IC50	=	24100	nM	14987058

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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 NPC178981 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	166
0.1-0.2	863
0.2-0.3	2979
0.3-0.4	5380
0.4-0.5	9886
0.5-0.6	4252
0.6-0.7	3889
0.7-0.8	3018
0.8-0.85	407
0.85-0.9	46
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8205	Intermediate Similarity	NPC161065
0.8205	Intermediate Similarity	NPC475041
0.8205	Intermediate Similarity	NPC473203
0.8205	Intermediate Similarity	NPC190939
0.8205	Intermediate Similarity	NPC319570

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC178981 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	1322
0.2-0.3	3816
0.3-0.4	2562
0.4-0.5	741
0.5-0.6	235
0.6-0.7	139
0.7-0.8	147
0.8-0.85	19
0.85-0.9	9
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6797	Remote Similarity	NPD8517	Approved
0.6797	Remote Similarity	NPD8513	Phase 3
0.6797	Remote Similarity	NPD8516	Approved
0.68	Remote Similarity	NPD6868	Approved
0.681	Remote Similarity	NPD4225	Approved

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Structure

CID178981 OpenBabel06191715552D 32 37 0 0 1 0 0 0 0 0999 V2000 2.4271 2.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 1.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 2.1756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0880 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2219 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4899 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3559 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0880 -1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4899 0.1910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6861 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3559 1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.5933 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 16 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 24 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 20 1 0 0 0 0 12 22 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 1 1 1 0 0 0 16 26 1 6 0 0 0 16 27 1 0 0 0 0 17 24 1 0 0 0 0 18 28 2 0 0 0 0 19 6 1 6 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 1 0 0 0 21 25 1 1 0 0 0 22 25 1 1 0 0 0 22 29 1 0 0 0 0 23 27 1 1 0 0 0 23 32 1 0 0 0 0 24 3 1 1 0 0 0 25 27 1 6 0 0 0 26 10 1 1 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11385250
ChEMBL	CHEMBL469492
ZINC

Physicochemical Properties

Molecular Weight:	444.29
ALogP:	-0.3507
MLogP:	3.88
XLogP:	3.25
# Rotatable Bonds:	6
Polar Surface Area:	75.99
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	32

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