NPASS Natural Product

Natural Product: NPC71535

Natural Product ID:	NPC71535
Common Name:	Certonardosterol E
IUPAC Name:	(3S,5S,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(2R,6S)-7-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,15-triol
Synonyms:	Certonardosterol E
Molecular Formula:	C28H48O4
Standard InCHIKey:	KZKDLDINCJUKQF-VJZHZRKVSA-N
Standard InCHI:	InChI=1S/C28H48O4/c1-16(18(3)15-29)6-7-17(2)22-14-25(32)26-20-13-24(31)23-12-19(30)8-10-27(23,4)21(20)9-11-28(22,26)5/h17-26,29-32H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1
Canonical SMILES:	OC[C@H](C(=C)CC[C@H]([C@H]1C[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO7293	Certonardoa semiregularis	Species	Ophidiasteridae	Eukaryota				PMID[12662097]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
ED50	5
MIC	20

Activity Type	# Activity
Cell Line	5
Organism	20

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1033	Organism	Enterobacter cloacae	Enterobacter cloacae	MIC	>	25	ug/ml	10996266
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	>	25	ug/ml	19093848
NPT1228	Organism	Streptococcus pyogenes	Streptococcus pyogenes	MIC	=	25	ug/ml	19921781
NPT146	Cell Line	SK-OV-3	Homo sapiens	ED50	=	4.9	ug/ml	DrugMatrix in vitro pharmacology data
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	4.1	ug/ml	DrugMatrix in vitro pharmacology data
NPT148	Cell Line	HCT-15	Homo sapiens	ED50	=	4.2	ug/ml	DrugMatrix in vitro pharmacology data
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	>	25	ug/ml	17665952
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	25	ug/ml	17665952
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	25	ug/ml	18027905
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	25	ug/ml	17887724

Showing 1 to 10 of 22 entries

Previous1 2 3Next

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 NPC71535 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	109
0.1-0.2	1195
0.2-0.3	4147
0.3-0.4	11562
0.4-0.5	5604
0.5-0.6	3435
0.6-0.7	3322
0.7-0.8	1247
0.8-0.85	155
0.85-0.9	83
0.9-0.95	26
0.95-1	4

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.8118	Intermediate Similarity	NPC71520
0.8118	Intermediate Similarity	NPC145245
0.8125	Intermediate Similarity	NPC471798
0.8125	Intermediate Similarity	NPC155986
0.8125	Intermediate Similarity	NPC302578

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC71535 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	131
0.1-0.2	1942
0.2-0.3	4195
0.3-0.4	2101
0.4-0.5	346
0.5-0.6	179
0.6-0.7	195
0.7-0.8	68
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6383	Remote Similarity	NPD6684	Approved
0.6383	Remote Similarity	NPD7334	Approved
0.6383	Remote Similarity	NPD7146	Approved
0.6383	Remote Similarity	NPD4693	Phase 3
0.6383	Remote Similarity	NPD4689	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

NPC71535 OpenBabel07101718232D 32 35 0 0 1 0 0 0 0 0999 V2000 -0.9000 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 4.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5472 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -3.1653 4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 3.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1871 4.1132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4743 5.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 22 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 17 2 1 1 0 0 0 17 22 1 0 0 0 0 18 3 1 1 0 0 0 19 30 1 6 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 6 0 0 0 22 28 1 6 0 0 0 23 24 1 0 0 0 0 23 27 1 6 0 0 0 24 31 1 6 0 0 0 25 26 1 0 0 0 0 25 32 1 1 0 0 0 26 28 1 6 0 0 0 27 4 1 6 0 0 0 28 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	21629548
ChEMBL	CHEMBL477931
ZINC

Physicochemical Properties

Molecular Weight:	448.36
ALogP:	-0.1956
MLogP:	4.1
XLogP:	5.435
# Rotatable Bonds:	14
Polar Surface Area:	80.92
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	4
# Heavy Atoms:	32

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs