NPASS Natural Product

Natural Product: NPC172998

Natural Product ID:	NPC172998
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H22O6
Standard InCHIKey:	BITFKDUCQOBZDL-KZSDYASMSA-N
Standard InCHI:	InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6,8,14-15,17H,3-4,7,9H2,1-2,5H3/b10-6+/t14-,15-,17+,20-/m1/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)C[C@@H]2[C@@H]1C(=C)C(=O)O2)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12184	Oxylobus glanduliferus	NA	NA	NA	UNPD*
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	UNPD*
NPO16229	Amelanchier ovalis	Species	Rosaceae	Eukaryota	UNPD*
NPO17167	Magnolia fargesii	Species	Magnoliaceae	Eukaryota	UNPD*
NPO17777	Helianthus tuberosus	Species	Asteraceae	Eukaryota	PMID[23501116]
NPO18396	Eria carinata	Species	Orchidaceae	Eukaryota	UNPD*
NPO18643	Siphula ramalinoides	Species	Icmadophilaceae	Eukaryota	UNPD*
NPO19142	Rhytidiadelphus squarrosus	Species	Hylocomiaceae	Eukaryota	UNPD*
NPO19217	Senecio platyphyllus	Species	Asteraceae	Eukaryota	UNPD*
NPO19278	Taxodium distichum	Species	Cupressaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Individual Protein	2
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	12070	nM	23501116
NPT840	Individual Protein	Transcriptional activator Myb	Gallus gallus	IC50	=	1570	nM	23501116

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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 NPC172998 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	153
0.1-0.2	825
0.2-0.3	2904
0.3-0.4	5887
0.4-0.5	11508
0.5-0.6	6473
0.6-0.7	2472
0.7-0.8	626
0.8-0.85	31
0.85-0.9	1
0.9-0.95	5
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC476598
0.75	Intermediate Similarity	NPC150923
0.75	Intermediate Similarity	NPC471145
0.75	Intermediate Similarity	NPC474547
0.75	Intermediate Similarity	NPC212486

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 NPC172998 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	1342
0.2-0.3	3554
0.3-0.4	2697
0.4-0.5	1006
0.5-0.6	314
0.6-0.7	79
0.7-0.8	5
0.8-0.85	0
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
0.5603	Remote Similarity	NPD5286	Approved
0.5603	Remote Similarity	NPD5285	Approved
0.5603	Remote Similarity	NPD4696	Approved
0.5607	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.5619	Remote Similarity	NPD4790	Discontinued

Showing 1 to 5 of 184 entries

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Structure

CID172998 OpenBabel06191715542D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.5568 -4.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 -2.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -3.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -2.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 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 -0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2784 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -2.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 0.6034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -1.3383 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 1 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 26 1 0 0 0 0 14 7 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 1 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 12 1 1 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 5 1 6 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73350425
ChEMBL	CHEMBL2380787
ZINC

Physicochemical Properties

Molecular Weight:	358.14
ALogP:	1.7574
MLogP:	3
XLogP:	1.916
# Rotatable Bonds:	6
Polar Surface Area:	78.9
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	26

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