NPASS Natural Product

Natural Product: NPC188844

Natural Product ID:	NPC188844
Common Name:	Phytonadione
IUPAC Name:	2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Synonyms:	Aquamephyton; Kanavit; Konakion; Konakion MM; Konakion MM Paed; Mephyton; Neokay; Orakay; Phylloquinone; Phytomenadione; Phytonadione; Vitamin K 1; Vitamin K1
Molecular Formula:	C31H46O2
Standard InCHIKey:	MBWXNTAXLNYFJB-NKFFZRIASA-N
Standard InCHI:	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Canonical SMILES:	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO13291	Changium smyrnioides	Species	Apiaceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[7657478]
NPO26902	Vigna radiata	Species	Fabaceae	Eukaryota		TCMSP*
NPO7513	Cannabis sativa	Species	Cannabaceae	Eukaryota		TM-MC*

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Biological Activity

Activity Type	# Activity
AC50	1
Others	8
Potency	15

Activity Type	# Activity
Cell Line	4
Individual Protein	4
Others	16

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Inhibition	=	100	%	2558164
NPT2	Others	Unspecified		Inhibition	=	92.1	%	2558164
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16785.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		334.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4771.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	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 NPC188844 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	161
0.1-0.2	1163
0.2-0.3	2113
0.3-0.4	7786
0.4-0.5	12148
0.5-0.6	6206
0.6-0.7	1048
0.7-0.8	182
0.8-0.85	47
0.85-0.9	17
0.9-0.95	12
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.7217	Intermediate Similarity	NPC472679
0.7232	Intermediate Similarity	NPC62138
0.7232	Intermediate Similarity	NPC135730
0.7245	Intermediate Similarity	NPC231591
0.7248	Intermediate Similarity	NPC1082

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 NPC188844 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	162
0.1-0.2	1062
0.2-0.3	1196
0.3-0.4	3028
0.4-0.5	2487
0.5-0.6	1012
0.6-0.7	154
0.7-0.8	52
0.8-0.85	4
0.85-0.9	0
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6053	Remote Similarity	NPD1765	Approved
0.6053	Remote Similarity	NPD1018	Approved
0.6053	Remote Similarity	NPD1767	Approved
0.6053	Remote Similarity	NPD1766	Approved
0.6053	Remote Similarity	NPD1761	Approved

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Structure

CID188844 OpenBabel06191715572D 33 34 0 0 1 0 0 0 0 0999 V2000 -9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 2.5981 1.5000 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 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -4.3301 0.5000 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 1.7321 0.0000 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 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 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 0.5000 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 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 27 1 0 0 0 0 23 3 1 6 0 0 0 24 4 1 6 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5284607
ChEMBL	CHEMBL1550
ZINC

Physicochemical Properties

Molecular Weight:	450.35
ALogP:	2.7425
MLogP:	4.65
XLogP:	12.011
# Rotatable Bonds:	20
Polar Surface Area:	34.14
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	33

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