NPASS Natural Product

Natural Product: NPC123814

Natural Product ID:	NPC123814
Common Name:	Dihydrospingosine
IUPAC Name:	(2S,3R)-2-aminooctadecane-1,3-diol
Synonyms:	Dihydrospingosine; DL-erythro-Dihydrosphingosine
Molecular Formula:	C18H39NO2
Standard InCHIKey:	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Standard InCHI:	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
Canonical SMILES:	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[12698507]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[17085324]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[25518943]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]

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Biological Activity

Activity Type	# Activity
AC50	4
EC50	8
GI50	5
IC50	12
Others	7
Potency	41

Activity Type	# Activity
Cell Line	13
Individual Protein	38
Organism	9
Others	15
Protein-Protein Interaction	2

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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
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	AC50	=	31622.78	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	AC50	=	7943.28	nM	PubChem BioAssay data set
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency		3162.3	nM	PubChem BioAssay data set
NPT1183	Cell Line	WiDr	Homo sapiens	GI50	=	19000	nM	25899335
NPT1197	Individual Protein	Huntingtin	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT1252	Organism	Streptococcus sp. 'group A'	Streptococcus sp. 'group A'	EC50	=	1338	nM	PubChem BioAssay data set
NPT1254	Individual Protein	Streptokinase A	Streptococcus pyogenes serotype M1	EC50	=	2204	nM	PubChem BioAssay data set

Showing 1 to 10 of 72 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 NPC123814 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	40
0.1-0.2	8363
0.2-0.3	13600
0.3-0.4	7213
0.4-0.5	1278
0.5-0.6	248
0.6-0.7	128
0.7-0.8	11
0.8-0.85	2
0.85-0.9	1
0.9-0.95	4
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.5667	Remote Similarity	NPC90904
0.5667	Remote Similarity	NPC319110
0.5676	Remote Similarity	NPC86064
0.5676	Remote Similarity	NPC288086
0.5679	Remote Similarity	NPC83839

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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 NPC123814 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	54
0.1-0.2	3161
0.2-0.3	4143
0.3-0.4	1240
0.4-0.5	452
0.5-0.6	93
0.6-0.7	16
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5625	Remote Similarity	NPD6439	Phase 3
0.5714	Remote Similarity	NPD9444	Discontinued
0.5714	Remote Similarity	NPD9443	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD6950	Discontinued
0.5714	Remote Similarity	NPD9062	Phase 2

Showing 1 to 5 of 38 entries

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Structure

External Identifiers

PubChem CID	91486
ChEMBL	CHEMBL448741
ZINC

Physicochemical Properties

Molecular Weight:	301.30
ALogP:	-5.7404
MLogP:	3.11
XLogP:	6.268
# Rotatable Bonds:	20
Polar Surface Area:	66.48
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	21

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