NPASS Natural Product

Natural Product: NPC295406

Natural Product ID:	NPC295406
Common Name:	Gentiside J
IUPAC Name:	docosyl 2,3-dihydroxybenzoate
Synonyms:	Gentiside J
Molecular Formula:	C29H50O4
Standard InCHIKey:	ZYHQORYZNVHDNT-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C29H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-33-29(32)26-23-22-24-27(30)28(26)31/h22-24,30-31H,2-21,25H2,1H3
Canonical SMILES:	CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(c1O)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
NPO12009	Abies pinsapo	Species	Pinaceae	Eukaryota	UNPD*
NPO13251	Iris nertchinskia	Species	Tarachodidae	Eukaryota	UNPD*
NPO14721	Dentitheca habereri	Species	Plumulariidae	Eukaryota	UNPD*
NPO15518	Streptomyces netropsis	Species	Streptomycetaceae	Bacteria	UNPD*
NPO15856	Podocarpus hallii	Species	Podocarpaceae	Eukaryota	UNPD*
NPO16073	Sarcomelicope megistophylla	Species	Rutaceae	Eukaryota	UNPD*
NPO16646	Artemisia campestris	Species	Asteraceae	Eukaryota	UNPD*
NPO16817	Aglaia argentea	Species	Meliaceae	Eukaryota	UNPD*
NPO16958	Jurinea albicaulis	Species	Asteraceae	Eukaryota	UNPD*
NPO17054	Streptomyces gardneri	Species	Streptomycetaceae	Bacteria	UNPD*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	67	%	20813533

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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 NPC295406 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	198
0.1-0.2	869
0.2-0.3	2179
0.3-0.4	4928
0.4-0.5	7968
0.5-0.6	3220
0.6-0.7	5501
0.7-0.8	5705
0.8-0.85	286
0.85-0.9	25
0.9-0.95	0
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8106	Intermediate Similarity	NPC470848
0.8106	Intermediate Similarity	NPC470849
0.8108	Intermediate Similarity	NPC92722
0.8108	Intermediate Similarity	NPC285527
0.8108	Intermediate Similarity	NPC106334

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 NPC295406 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	211
0.1-0.2	749
0.2-0.3	1547
0.3-0.4	2449
0.4-0.5	2146
0.5-0.6	1352
0.6-0.7	562
0.7-0.8	139
0.8-0.85	3
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6815	Remote Similarity	NPD7004	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4661	Approved
0.6815	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6815	Remote Similarity	NPD4662	Approved
0.6818	Remote Similarity	NPD2800	Approved

Showing 1 to 5 of 200 entries

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Structure

CID295406 OpenBabel06191716102D 33 33 0 0 0 0 0 0 0 0999 V2000 -11.2583 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -18.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -17.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -16.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -15.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -14.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -13.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 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 -1.7321 -3.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 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 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 33 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14177660
ChEMBL	CHEMBL1254431
ZINC

Physicochemical Properties

Molecular Weight:	462.37
ALogP:	-6.7088
MLogP:	4.21
XLogP:	13.432
# Rotatable Bonds:	26
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	33

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