NPASS Natural Product

Natural Product: NPC476919

Natural Product ID:	NPC476919
Common Name:	[(E)-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-[2-[1-(3-methylsulfinylpropyl)-5-oxo-2H-pyrrol-4-yl]ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
IUPAC Name:	[(E)-[(1R,4aR,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-[2-[1-(3-methylsulfinylpropyl)-5-oxo-2H-pyrrol-4-yl]ethyl]-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]methyl] sulfate
Synonyms:
Molecular Formula:	C29H47NO6S2.Na
Standard InCHIKey:	NHIZKUZVIUXLDI-LBLAKHEXSA-M
Standard InCHI:	InChI=1S/C29H47NO6S2.Na/c1-27(2)14-6-15-29(4)24(27)12-16-28(3)23(22(9-11-25(28)29)20-36-38(33,34)35)10-8-21-13-18-30(26(21)31)17-7-19-37(5)32;/h13,20,23-25H,6-12,14-19H2,1-5H3,(H,33,34,35);/q;+1/p-1/b22-20+;/t23-,24-,25-,28+,29-,37?;/m0./s1
Canonical SMILES:	CS(=O)CCCN1CC=C(C1=O)CC[C@H]1/C(=C/OS(=O)(=O)[O-])/CC[C@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C.[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
NPO33616	Coscinoderma sp.	Species	Spongiidae	Eukaryota		at a depth of 15 m off the coast of Weno Island, Chuuk state, Federated States of Micronesia	2010-FEB	PMID[24828374]
NPO33616	Coscinoderma sp.	Species	Spongiidae	Eukaryota		at a depth of 15 m off the coast of Weno Island, Chuuk state, Micronesia	2010-FEB	PMID[24828374]

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Biological Activity

Activity Type	# Activity
IC50	1
MIC	4
Others	2

Activity Type	# Activity
Cell Line	2
Organism	2
Others	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	LC50	=	3.9	ug/ml	24828374
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	50	ug/ml	24828374
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	24828374
NPT2	Others	Unspecified		MIC	=	19	ug/ml	24828374
NPT2	Others	Unspecified		MIC	=	24	ug/ml	24828374
NPT2	Others	Unspecified		IC50	>	100000	nM	24828374
NPT81	Cell Line	A549	Homo sapiens	LC50	=	5.5	ug/ml	24828374

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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 NPC476919 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	58
0.1-0.2	876
0.2-0.3	9651
0.3-0.4	13065
0.4-0.5	6304
0.5-0.6	901
0.6-0.7	27
0.7-0.8	3
0.8-0.85	2
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC473573
0.5607	Remote Similarity	NPC309852
0.5607	Remote Similarity	NPC255021
0.5615	Remote Similarity	NPC469597
0.5619	Remote Similarity	NPC282593

Showing 1 to 5 of 97 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 NPC476919 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	74
0.1-0.2	526
0.2-0.3	3224
0.3-0.4	4026
0.4-0.5	1202
0.5-0.6	107
0.6-0.7	2
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5607	Remote Similarity	NPD4058	Approved
0.5619	Remote Similarity	NPD4747	Approved
0.5625	Remote Similarity	NPD7622	Phase 2
0.5639	Remote Similarity	NPD4708	Discontinued
0.5673	Remote Similarity	NPD4137	Phase 3

Showing 1 to 5 of 11 entries

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Structure

External Identifiers

PubChem CID	90683091
ChEMBL	CHEMBL3298424
ZINC

Physicochemical Properties

Molecular Weight:	568.28
ALogP:	-0.6137
MLogP:	3.66
XLogP:	5.456
# Rotatable Bonds:	15
Polar Surface Area:	131.4
# H-Bond Aceptor:	7
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	38

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