NPASS Natural Product

Natural Product: NPC100390

Natural Product ID:	NPC100390
Common Name:	Physalin D
IUPAC Name:
Synonyms:	Physalin D
Molecular Formula:	C28H32O11
Standard InCHIKey:	DUGJJSWZRHBJJK-IGRMCQLTSA-N
Standard InCHI:	InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27-,28-/m0/s1
Canonical SMILES:	O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3([C@]2(C)C(=O)C=CC3)O)O1)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
NPO14304	Physalis alkekengi	Species	Solanaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
EC50	8
IC50	1
Others	3

Activity Type	# Activity
Cell Line	7
Organism	3
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT133	Cell Line	ZR-75-1	Homo sapiens	EC50	=	0.4	ug/ml	17580910
NPT180	Cell Line	HCT-8	Homo sapiens	EC50	=	1.2	ug/ml	17580910
NPT2	Others	Unspecified		EC50	=	7	ug/ml	17580910
NPT2	Others	Unspecified		LC50	=	570000	nM	21954931
NPT306	Cell Line	PC-3	Homo sapiens	EC50	=	1.6	ug/ml	17580910
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	65	%	21954931
NPT474	Organism	Plasmodium berghei	Plasmodium berghei	Activity	=	25	%	21954931
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	55000	nM	21954931
NPT762	Cell Line	A-431	Homo sapiens	EC50	=	1.4	ug/ml	17580910
NPT81	Cell Line	A549	Homo sapiens	EC50	=	1.6	ug/ml	17580910

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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 NPC100390 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	193
0.1-0.2	1055
0.2-0.3	3201
0.3-0.4	5554
0.4-0.5	8718
0.5-0.6	6564
0.6-0.7	3935
0.7-0.8	1508
0.8-0.85	116
0.85-0.9	35
0.9-0.95	4
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.7926	Intermediate Similarity	NPC223356
0.7934	Intermediate Similarity	NPC181357
0.7937	Intermediate Similarity	NPC89929
0.7937	Intermediate Similarity	NPC270478
0.7939	Intermediate Similarity	NPC181066

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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 NPC100390 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	196
0.1-0.2	1583
0.2-0.3	3852
0.3-0.4	2301
0.4-0.5	726
0.5-0.6	292
0.6-0.7	152
0.7-0.8	53
0.8-0.85	6
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6016	Remote Similarity	NPD8035	Phase 2
0.6016	Remote Similarity	NPD8034	Phase 2
0.6029	Remote Similarity	NPD6614	Approved
0.6032	Remote Similarity	NPD6903	Approved
0.6032	Remote Similarity	NPD7513	Clinical (unspecified phase)

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Structure

CID100390 OpenBabel06191715442D 39 46 0 0 1 0 0 0 0 0999 V2000 0.2034 -0.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8867 1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -1.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0953 0.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -1.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 0.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -1.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -0.5137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4012 -0.9681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9414 -0.5824 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1230 -0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -1.8884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9414 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5341 0.2694 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8869 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2035 -0.1564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5917 -0.7466 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2038 1.5474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7195 -1.4340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2310 1.1769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7043 -1.0234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5341 1.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9673 0.5453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -2.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -0.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -0.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 2.4987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -2.2716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8387 0.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0931 -1.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.6956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3154 2.0761 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 23 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 1 0 0 0 13 27 1 6 0 0 0 14 20 1 0 0 0 0 14 22 1 6 0 0 0 15 23 1 0 0 0 0 15 29 2 0 0 0 0 16 25 1 1 0 0 0 16 30 1 0 0 0 0 17 24 1 6 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 18 28 1 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 33 2 0 0 0 0 21 38 1 0 0 0 0 22 1 1 1 0 0 0 23 25 1 1 0 0 0 24 28 1 6 0 0 0 24 38 1 0 0 0 0 25 34 1 6 0 0 0 26 28 1 1 0 0 0 26 35 1 0 0 0 0 27 19 1 6 0 0 0 27 36 1 0 0 0 0 27 39 1 0 0 0 0 28 39 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575286
ChEMBL	CHEMBL502427
ZINC

Physicochemical Properties

Molecular Weight:	544.19
ALogP:	-2.0009
MLogP:	3.33
XLogP:	-0.989
# Rotatable Bonds:	6
Polar Surface Area:	165.89
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	39

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