NPASS Natural Product

Natural Product: NPC478102

Natural Product ID:	NPC478102
Common Name:	n.a.
IUPAC Name:	[(3S,6S,10S,13S,17R)-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
Synonyms:
Molecular Formula:	C27H46O9S2.2Na
Standard InCHIKey:	RQEBIZCBKDQKMI-CAINLFOGSA-L
Standard InCHI:	InChI=1S/C27H46O9S2.2Na/c1-16(2)6-9-24(28)17(3)20-7-8-21-19-15-25(36-38(32,33)34)23-14-18(35-37(29,30)31)10-12-27(23,5)22(19)11-13-26(20,21)4;;/h11,16-21,23-25,28H,6-10,12-15H2,1-5H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t17-,18-,19?,20+,21?,23?,24+,25-,26+,27+;;/m0../s1
Canonical SMILES:	CC(CC[C@H]([C@H]([C@H]1CCC2[C@]1(C)CC=C1C2C[C@@H](C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)O)C.[Na+].[Na+]
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	Collection Location	Collection Time	Reference
NPO33662	Tremaster novaecaledonia	Species	Asterinidae	Eukaryota				PMID[8145229]

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Biological Activity

Activity Type	# Activity
EC50	2
IC50	2

Activity Type	# Activity
Cell Line	2
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	>	161000	nM	8145229
NPT3795	Organism	Human immunodeficiency virus 2	Human immunodeficiency virus 2	IC50	>	161000	nM	8145229
NPT404	Cell Line	CCRF-CEM	Homo sapiens	EC50	=	19000	nM	8145229
NPT404	Cell Line	CCRF-CEM	Homo sapiens	EC50	=	128000	nM	8145229

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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 NPC478102 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	98
0.1-0.2	946
0.2-0.3	3713
0.3-0.4	11503
0.4-0.5	6220
0.5-0.6	3640
0.6-0.7	3361
0.7-0.8	1130
0.8-0.85	198
0.85-0.9	75
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8118	Intermediate Similarity	NPC5985
0.8118	Intermediate Similarity	NPC50964
0.8118	Intermediate Similarity	NPC189972
0.8125	Intermediate Similarity	NPC471799
0.814	Intermediate Similarity	NPC231310

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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 NPC478102 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	123
0.1-0.2	1319
0.2-0.3	4308
0.3-0.4	2450
0.4-0.5	517
0.5-0.6	173
0.6-0.7	186
0.7-0.8	81
0.8-0.85	1
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6372	Remote Similarity	NPD6009	Approved
0.6381	Remote Similarity	NPD7632	Discontinued
0.6404	Remote Similarity	NPD7101	Approved
0.6404	Remote Similarity	NPD7100	Approved
0.6404	Remote Similarity	NPD6113	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	24943515;23427950
ChEMBL	CHEMBL163896
ZINC

Physicochemical Properties

Molecular Weight:	576.24
ALogP:	-0.7858
MLogP:	3.22
XLogP:	3.75
# Rotatable Bonds:	17
Polar Surface Area:	169.85
# H-Bond Aceptor:	9
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	38

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