NPASS Natural Product

Natural Product: NPC115284

Natural Product ID:	NPC115284
Common Name:	Fanchinin
IUPAC Name:
Synonyms:	NSC-77037
Molecular Formula:	C38H42N2O6
Standard InCHIKey:	WVTKBKWTSCPRNU-KYJUHHDHSA-N
Standard InCHI:	InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1
Canonical SMILES:	COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4OC)cc1)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
NPO1179	Anaxagorea luzonensis	Species	Annonaceae	Eukaryota	UNPD*
NPO11802	Physeter catodon	Species	Physeteridae	Eukaryota	UNPD*
NPO12105	Chondrodendron microphyllum	Species	Menispermaceae	Eukaryota	UNPD*
NPO12183	Argyreia nervosa	Species	Convolvulaceae	Eukaryota	UNPD*
NPO12430	Erythrina chiriquensis	Species	Fabaceae	Eukaryota	UNPD*
NPO12588	Cornus officinalis	Species	Cornaceae	Eukaryota	TCMSP*
NPO12663	Penicillium implicatum	Species	Aspergillaceae	Eukaryota	UNPD*
NPO12773	Stephania tetrandra	Species	Menispermaceae	Eukaryota	TM-MC*
NPO12773	Stephania tetrandra	Species	Menispermaceae	Eukaryota	TCMID*
NPO12773	Stephania tetrandra	Species	Menispermaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1
ED50	6
GI50	124
IC50	8
Ki	3
Others	9
Potency	50

Activity Type	# Activity
Cell Line	131
Individual Protein	27
Organism	8
Others	30
Protein-Protein Interaction	1
Tissue	2
Uncleic Acid	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	58	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	6513.1	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	7079.5	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	41209.75	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50	1566.75	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	4698.94	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	100000	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	12589.3	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	7798.3	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	99540.54	nM	PubChem BioAssay data set

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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 NPC115284 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	334
0.1-0.2	1302
0.2-0.3	5424
0.3-0.4	7672
0.4-0.5	3683
0.5-0.6	7186
0.6-0.7	4503
0.7-0.8	534
0.8-0.85	134
0.85-0.9	32
0.9-0.95	38
0.95-1	47

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Similarity Score	Similarity Level	Natural Product ID
0.8081	Intermediate Similarity	NPC145832
0.8081	Intermediate Similarity	NPC158376
0.8081	Intermediate Similarity	NPC117188
0.8086	Intermediate Similarity	NPC185838
0.8103	Intermediate Similarity	NPC2314

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 NPC115284 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	207
0.1-0.2	801
0.2-0.3	971
0.3-0.4	2052
0.4-0.5	2502
0.5-0.6	1725
0.6-0.7	755
0.7-0.8	132
0.8-0.85	7
0.85-0.9	3
0.9-0.95	0
0.95-1	6

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6842	Remote Similarity	NPD5917	Clinical (unspecified phase)
0.6842	Remote Similarity	NPD3656	Approved
0.6848	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD1337	Clinical (unspecified phase)
0.6854	Remote Similarity	NPD6876	Approved

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Structure

CID115284 OpenBabel06191715472D 46 52 0 0 1 0 0 0 0 0999 V2000 2.3291 -4.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3783 -0.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -4.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9525 1.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 -4.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 -4.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5542 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 -4.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -4.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 0.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -2.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 -3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 -2.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 -3.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 -1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 -3.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9418 -0.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3113 -3.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 0.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -3.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 -0.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 0.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3908 0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -3.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -0.1862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -4.0996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 1.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 1.7211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5813 0.3613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9332 -3.5961 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 39 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 10 1 0 0 0 0 7 23 2 0 0 0 0 8 11 2 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 25 2 0 0 0 0 20 32 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 28 2 0 0 0 0 22 34 1 0 0 0 0 25 28 1 0 0 0 0 26 36 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 17 1 1 0 0 0 29 39 1 0 0 0 0 30 18 1 6 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 31 33 2 0 0 0 0 31 41 1 0 0 0 0 32 34 2 0 0 0 0 32 42 1 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 37 2 0 0 0 0 35 43 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 46 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	73078
ChEMBL	CHEMBL176045
ZINC

Physicochemical Properties

Molecular Weight:	622.30
ALogP:	0.274
MLogP:	4.76
XLogP:	6.098
# Rotatable Bonds:	10
Polar Surface Area:	61.86
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	46

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General Info & Identifiers & Properties
Structure MOL file
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