NPASS Natural Product

Natural Product: NPC198498

Natural Product ID:	NPC198498
Common Name:	Phaeanthine
IUPAC Name:
Synonyms:	NSC-105130
Molecular Formula:	C38H42N2O6
Standard InCHIKey:	WVTKBKWTSCPRNU-LOYHVIPDSA-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-/m1/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
NPO12773	Stephania tetrandra	Species	Menispermaceae	Eukaryota	TM-MC*
NPO1315	Sinomenium acutum	Species	Menispermaceae	Eukaryota	TM-MC*
NPO13978	Cissampelos pareira	Species	Menispermaceae	Eukaryota	TM-MC*

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Biological Activity

Activity Type	# Activity
ED50	1
GI50	54
IC50	5
Others	2

Activity Type	# Activity
Cell Line	58
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	2113.49	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	10939.56	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	16672.47	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	3133.29	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	24717.24	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	18030.18	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	15559.66	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	18365.38	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	18492.69	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	14288.94	nM	PubChem BioAssay data set

Showing 1 to 10 of 62 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 NPC198498 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 NPC198498 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

CID198498 OpenBabel06191715582D 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 2 0 0 0 0 0 0 0 0 0 -1.9418 -0.4975 0.0000 C 0 0 2 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 6 0 0 0 29 39 1 0 0 0 0 30 18 1 1 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	73664
ChEMBL	CHEMBL445477
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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Structure MOL file
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