NPASS Natural Product

Natural Product: NPC204341

Natural Product ID:	NPC204341
Common Name:	Norselic Acid A
IUPAC Name:	(8R,9S,10R,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
Synonyms:
Molecular Formula:	C29H40O4
Standard InCHIKey:	RZICIXRISYIONZ-QEYQUZSWSA-N
Standard InCHI:	InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27+,28-,29+/m1/s1
Canonical SMILES:	CC[C@](C(=C)C)(CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C=CC2=CC(=O)C=C[C@]12C)C(=O)O)C)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	Collection Location	Collection Time	Reference
NPO33060	crella sp.	Species	Crellidae	Eukaryota		Antarctic		PMID[19848433]

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Biological Activity

Activity Type	# Activity
Others	10

Activity Type	# Activity
Organism	6
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	IZ	=	8	mm	14613312
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	9	mm	14640526
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	8	mm	14640526
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	mm	25700232
NPT19	Organism	Escherichia coli	Escherichia coli	IZ	=	0	mm	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Activity	=	18	%	4020828
NPT2	Others	Unspecified		Activity	=	35	%	20886871
NPT2	Others	Unspecified		Activity	=	2.5	nM	22276650
NPT2	Others	Unspecified		Activity	=	9	%	10843574
NPT20	Organism	Candida albicans	Candida albicans	IZ	=	8	mm	22276650

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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 NPC204341 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	123
0.1-0.2	651
0.2-0.3	2709
0.3-0.4	7570
0.4-0.5	8871
0.5-0.6	5360
0.6-0.7	3837
0.7-0.8	1512
0.8-0.85	196
0.85-0.9	53
0.9-0.95	6
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8081	Intermediate Similarity	NPC308726
0.8081	Intermediate Similarity	NPC320447
0.8081	Intermediate Similarity	NPC234892
0.8081	Intermediate Similarity	NPC204450
0.8081	Intermediate Similarity	NPC119601

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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 NPC204341 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	133
0.1-0.2	997
0.2-0.3	3354
0.3-0.4	3033
0.4-0.5	1032
0.5-0.6	258
0.6-0.7	199
0.7-0.8	131
0.8-0.85	19
0.85-0.9	3
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.678	Remote Similarity	NPD7604	Phase 2
0.6782	Remote Similarity	NPD4224	Phase 2
0.6782	Remote Similarity	NPD7331	Phase 2
0.6789	Remote Similarity	NPD6412	Phase 2
0.68	Remote Similarity	NPD6051	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC204341 OpenBabel07101718292D 33 36 0 0 1 0 0 0 0 0999 V2000 2.3039 2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 3.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 4.9274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 -1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 2.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 3.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -2.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 4.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 1.2260 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5279 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 -2.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9254 0.3007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6852 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3957 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -1.4595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1763 3.7998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0557 -2.9189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1762 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 4.7515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 18 2 0 0 0 0 3 18 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 28 1 0 0 0 0 19 4 1 1 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 30 2 0 0 0 0 22 8 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 1 0 0 0 24 27 1 1 0 0 0 25 29 1 1 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 5 1 1 0 0 0 28 33 1 6 0 0 0 29 26 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44557570
ChEMBL	CHEMBL1221577
ZINC

Physicochemical Properties

Molecular Weight:	452.29
ALogP:	1.9018
MLogP:	4.21
XLogP:	5.993
# Rotatable Bonds:	13
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	33

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