NPASS Natural Product

Natural Product: NPC79372

Natural Product ID:	NPC79372
Common Name:	Strongylophorin-3
IUPAC Name:
Synonyms:	Strongylophorin-3; strongylophorine-3
Molecular Formula:	C26H36O4
Standard InCHIKey:	SSYYQRHNVQFDDJ-OTUFAOMXSA-N
Standard InCHI:	InChI=1S/C26H36O4/c1-23-10-5-11-25(3,22(28)29)20(23)8-12-24(2)19(23)9-13-26(4)21(24)15-16-14-17(27)6-7-18(16)30-26/h6-7,14,19-21,27H,5,8-13,15H2,1-4H3,(H,28,29)/t19-,20-,21+,23-,24-,25+,26+/m1/s1
Canonical SMILES:	Oc1ccc2c(c1)C[C@@H]1[C@](O2)(C)CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(=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
NPO14819	Tanacetum chiliophyllum	Species	Asteraceae	Eukaryota	UNPD*
NPO16770	Peltogyne venosa	Species	Fabaceae	Eukaryota	UNPD*
NPO17128	Coleus scutellarioides	Species	Lamiaceae	Eukaryota	UNPD*
NPO18343	Lavandula pedunculata	Species	Lamiaceae	Eukaryota	UNPD*
NPO18547	Anzia opuntiella	Species	Parmeliaceae	Eukaryota	UNPD*
NPO20386	Enterospermum pruinosum	Species	Rubiaceae	Eukaryota	UNPD*
NPO21051	Acacia discolor	Species	Fabaceae	Eukaryota	UNPD*
NPO21459	Boehmeria platyphylla	Species	Urticaceae	Eukaryota	UNPD*
NPO22151	Stephania pierrei	Species	Menispermaceae	Eukaryota	UNPD*
NPO24179	Gymnosporia arbutifolia	Species	Celastraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
IC50	3
Others	5

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Organism	6
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1242	Organism	Salmonella typhi	Salmonella enterica subsp. enterica serovar Typhi	IZ	=	9	mm	9677282
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	45200	nM	14695804
NPT176	Organism	Artemia salina	Artemia salina	LC50	=	59.2	ug/ml	9677282
NPT178	Individual Protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	9000	nM	26253631
NPT2	Others	Unspecified		IC50	=	9500	nM	25987373
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	Activity	=	90	%	9677282
NPT776	Organism	Spodoptera littoralis	Spodoptera littoralis	EC50	=	69	ppm	9677282
NPT985	Organism	Cladosporium cucumerinum	Cladosporium cucumerinum	IZ	=	15	mm	9677282
NPT985	Organism	Cladosporium cucumerinum	Cladosporium cucumerinum	IZ	=	10	mm	9677282

Showing 1 to 9 of 9 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 NPC79372 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	235
0.1-0.2	1145
0.2-0.3	1771
0.3-0.4	4120
0.4-0.5	7324
0.5-0.6	4802
0.6-0.7	7720
0.7-0.8	3656
0.8-0.85	91
0.85-0.9	18
0.9-0.95	4
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7815	Intermediate Similarity	NPC472457
0.7815	Intermediate Similarity	NPC71739
0.7817	Intermediate Similarity	NPC201419
0.7829	Intermediate Similarity	NPC58752
0.7829	Intermediate Similarity	NPC301949

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 NPC79372 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	264
0.1-0.2	913
0.2-0.3	1242
0.3-0.4	2247
0.4-0.5	2270
0.5-0.6	1327
0.6-0.7	713
0.7-0.8	176
0.8-0.85	9
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
0.6959	Remote Similarity	NPD5647	Approved
0.6962	Remote Similarity	NPD6667	Approved
0.6962	Remote Similarity	NPD6666	Approved
0.6962	Remote Similarity	NPD7440	Discontinued
0.6962	Remote Similarity	NPD7236	Approved

Showing 1 to 5 of 200 entries

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Structure

CID79372 OpenBabel06191715412D 30 34 0 0 1 0 0 0 0 0999 V2000 3.2053 1.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 4.3660 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 5.1962 2.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 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 1.7321 -0.0000 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 0.0000 2.0000 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 -2.5981 1.5000 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 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8301 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 2 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 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 4.3660 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 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 25 1 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 27 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 1 0 0 0 19 24 1 0 0 0 0 20 23 1 1 0 0 0 20 25 1 0 0 0 0 21 24 1 1 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 1 1 1 0 0 0 24 2 1 1 0 0 0 25 3 1 6 0 0 0 26 4 1 1 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14564364
ChEMBL	CHEMBL466374
ZINC

Physicochemical Properties

Molecular Weight:	412.26
ALogP:	0.8081
MLogP:	3.88
XLogP:	6.805
# Rotatable Bonds:	7
Polar Surface Area:	66.76
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	30

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