NPASS Natural Product

Natural Product: NPC14030

Natural Product ID:	NPC14030
Common Name:	Corilagin
IUPAC Name:
Synonyms:	Corilagin
Molecular Formula:	C27H22O18
Standard InCHIKey:	TUSDEZXZIZRFGC-XIGLUPEJSA-N
Standard InCHI:	InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
Canonical SMILES:	O[C@@H]1[C@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]1[C@H]([C@@H](O2)OC(=O)c1cc(O)c(c(c1)O)O)O)cc(O)c(c3O)O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10012	Triaenophora rupestris	Species	Orobanchaceae	Eukaryota	UNPD*
NPO10389	Larix cajanderi	Species	Pinaceae	Eukaryota	UNPD*
NPO10396	Pteris australis	Species	Pteridaceae	Eukaryota	UNPD*
NPO10810	Acridocarpus vivy	Species	Malpighiaceae	Eukaryota	UNPD*
NPO10865	Sextonia rubra	Species	Lauraceae	Eukaryota	UNPD*
NPO10884	Glycyrrhiza squamulosa	Species	Fabaceae	Eukaryota	UNPD*
NPO1103	Dioscorea japonica	Species	Dioscoreaceae	Eukaryota	UNPD*
NPO11357	Nephelium lappaceum	Species	Sapindaceae	Eukaryota	UNPD*
NPO11429	Matricaria parthenium	Species	Asteraceae	Eukaryota	UNPD*
NPO11453	Centaurea cadmea	Species	Asteraceae	Eukaryota	UNPD*

Showing 1 to 10 of 142 entries

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Biological Activity

Activity Type	# Activity
EC50	2
ED50	7
IC50	10
Others	21

Activity Type	# Activity
Cell Line	6
Individual Protein	5
Organism	12
Others	15
Protein Family	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	25100	nM	24679441
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	38500	nM	24679441
NPT1166	Individual Protein	Angiotensin-converting enzyme	Homo sapiens	IC50	=	3700000	nM	3379417
NPT1284	Protein Family	Protein kinase C (PKC)	Rattus norvegicus	IC50	=	20000	nM	8289196
NPT1285	Organism	Corynebacterium accolens	Corynebacterium accolens	IZ	=	12	mm	15652581
NPT1286	Organism	Pectobacterium carotovorum	Pectobacterium carotovorum	IZ	=	20	mm	15652581
NPT143	Individual Protein	DNA topoisomerase I	Homo sapiens	IC50	=	40000	nM	1324981
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	12	mm	15652581
NPT180	Cell Line	HCT-8	Homo sapiens	ED50	>	10	ug/ml	1431932
NPT191	Organism	Hepatitis C virus	Hepatitis C virus	EC50	=	13590	nM	22196120

Showing 1 to 10 of 38 entries

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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 NPC14030 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	317
0.1-0.2	1179
0.2-0.3	2292
0.3-0.4	5016
0.4-0.5	6830
0.5-0.6	4247
0.6-0.7	4105
0.7-0.8	5499
0.8-0.85	1078
0.85-0.9	264
0.9-0.95	52
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.865	High Similarity	NPC474770
0.865	High Similarity	NPC119125
0.8655	High Similarity	NPC469371
0.8662	High Similarity	NPC476463
0.8662	High Similarity	NPC43123

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 NPC14030 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	320
0.1-0.2	855
0.2-0.3	1661
0.3-0.4	2704
0.4-0.5	1993
0.5-0.6	1122
0.6-0.7	353
0.7-0.8	125
0.8-0.85	26
0.85-0.9	2
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6735	Remote Similarity	NPD4420	Approved
0.6738	Remote Similarity	NPD5953	Discontinued
0.6743	Remote Similarity	NPD920	Approved
0.675	Remote Similarity	NPD7999	Approved
0.6754	Remote Similarity	NPD6841	Approved

Showing 1 to 5 of 200 entries

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Structure

CID14030 OpenBabel06191715342D 45 49 0 0 1 0 0 0 0 0999 V2000 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 -1.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7934 0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -1.0647 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 -2.8436 -1.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 0.3211 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6244 -2.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3863 0.5377 0.0000 C 0 0 0 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 -3.2766 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 -0.2914 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 -4.0575 -1.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 -0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8835 -1.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0434 -0.4893 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 -1.7321 1.0000 0.0000 C 0 0 1 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 -2.2507 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9302 0.8053 0.0000 C 0 0 0 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 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 -3.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1348 1.2008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 -1.8811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 -0.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 -0.3202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 -1.4691 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3312 -2.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 1.6047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6337 -1.4402 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 -2.3551 1.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 2 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 42 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 16 2 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 30 1 0 0 0 0 12 18 2 0 0 0 0 12 31 1 0 0 0 0 13 5 1 6 0 0 0 13 19 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 35 1 1 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 1 0 0 0 23 44 1 6 0 0 0 24 39 2 0 0 0 0 24 45 1 0 0 0 0 25 40 2 0 0 0 0 25 42 1 0 0 0 0 26 41 2 0 0 0 0 26 44 1 0 0 0 0 27 43 1 0 0 0 0 27 45 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	73568
ChEMBL	CHEMBL449392
ZINC

Physicochemical Properties

Molecular Weight:	634.08
ALogP:	-5.5485
MLogP:	2.45
XLogP:	-1.779
# Rotatable Bonds:	14
Polar Surface Area:	310.66
# H-Bond Aceptor:	9
# H-Bond Donor:	11
# Rings:	5
# Heavy Atoms:	45

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