NPASS Natural Product

Natural Product: NPC100892

Natural Product ID:	NPC100892
Common Name:	12-O-Deacetyl-19-O-Methyldeoxoscalarin
IUPAC Name:	(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bS)-1-methoxy-5b,8,8,11a,13a-pentamethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-13-ol
Synonyms:
Molecular Formula:	C26H42O3
Standard InCHIKey:	BIJAKZXAJWXIHK-GLJICWRDSA-N
Standard InCHI:	InChI=1S/C26H42O3/c1-23(2)11-7-12-24(3)17(23)10-13-25(4)18-9-8-16-15-29-22(28-6)21(16)26(18,5)20(27)14-19(24)25/h8,17-22,27H,7,9-15H2,1-6H3/t17-,18-,19+,20+,21+,22+,24-,25-,26+/m0/s1
Canonical SMILES:	CO[C@@H]1OCC2=CC[C@@H]3[C@]([C@@H]12)(C)[C@H](O)C[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCCC2(C)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	Collection Location	Collection Time	Reference
NPO31085	Hyattella	Genus	Spongiidae	Eukaryota				PMID[21341710]
NPO33664	Hyatella sp.	Species	NA	NA		the coast of Soheuksan-do, Korea		PMID[21341710]

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Biological Activity

Activity Type	# Activity
MIC	6
Others	1

Activity Type	# Activity
Cell Line	1
Organism	6

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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	=	24600	nM	21341710
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100	ug/ml	21341710
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100	ug/ml	21341710
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	100	ug/ml	21341710
NPT729	Organism	Micrococcus luteus	Micrococcus luteus	MIC	>	100	ug/ml	21341710
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	>	100	ug/ml	21341710
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	>	100	ug/ml	21341710

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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 NPC100892 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	127
0.1-0.2	980
0.2-0.3	2960
0.3-0.4	5915
0.4-0.5	10005
0.5-0.6	5023
0.6-0.7	3792
0.7-0.8	1855
0.8-0.85	194
0.85-0.9	22
0.9-0.95	12
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8061	Intermediate Similarity	NPC73858
0.8065	Intermediate Similarity	NPC118266
0.8073	Intermediate Similarity	NPC470914
0.8077	Intermediate Similarity	NPC316974
0.8077	Intermediate Similarity	NPC40728

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 NPC100892 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	154
0.1-0.2	1324
0.2-0.3	3819
0.3-0.4	2438
0.4-0.5	942
0.5-0.6	294
0.6-0.7	163
0.7-0.8	27
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
0.5943	Remote Similarity	NPD3573	Approved
0.5948	Remote Similarity	NPD6640	Phase 3
0.5952	Remote Similarity	NPD7604	Phase 2
0.5965	Remote Similarity	NPD5225	Approved
0.5965	Remote Similarity	NPD4633	Approved

Showing 1 to 5 of 200 entries

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Structure

CID100892 OpenBabel06191715442D 29 33 0 0 1 0 0 0 0 0999 V2000 -7.7350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1369 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4049 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7350 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1369 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5388 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 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 23 1 0 0 0 0 2 23 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 1 0 0 0 18 25 1 1 0 0 0 18 26 1 0 0 0 0 19 24 1 1 0 0 0 19 25 1 0 0 0 0 20 26 1 1 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 1 0 0 0 22 28 1 6 0 0 0 22 29 1 0 0 0 0 24 3 1 1 0 0 0 25 4 1 1 0 0 0 26 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	52951401
ChEMBL	CHEMBL1773759
ZINC

Physicochemical Properties

Molecular Weight:	402.31
ALogP:	1.476
MLogP:	3.99
XLogP:	7.32
# Rotatable Bonds:	8
Polar Surface Area:	38.69
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	29

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