NPASS Natural Product

Natural Product: NPC470939

Natural Product ID:	NPC470939
Common Name:	n.a.
IUPAC Name:
Synonyms:	7-Oxokhivorin
Molecular Formula:	C30H38O9
Standard InCHIKey:	IKFXPERBVFYFMS-VUUTWSBUSA-N
Standard InCHI:	InChI=1S/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18-,19+,21-,22+,23-,24-,27+,28-,29+,30-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](OC(=O)C)C([C@H]2[C@@]1(C)[C@H]1CC[C@@]3([C@]4([C@@]1(C(=O)C2)C)O[C@@H]4C(=O)O[C@@H]3c1ccoc1)C)(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
NPO6774	Khaya senegalensis	Species	Meliaceae	Eukaryota				PMID[23210623]

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Biological Activity

Activity Type	# Activity
MIC	4

Activity Type	# Activity
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	22435669
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	50	ug/ml	10479323
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	25	ug/ml	10479323
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	25	ug/ml	10479323

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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 NPC470939 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	318
0.1-0.2	1157
0.2-0.3	2297
0.3-0.4	4236
0.4-0.5	7249
0.5-0.6	6918
0.6-0.7	6382
0.7-0.8	1993
0.8-0.85	165
0.85-0.9	93
0.9-0.95	64
0.95-1	17

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Similarity Score	Similarity Level	Natural Product ID
0.8434	Intermediate Similarity	NPC478179
0.8438	Intermediate Similarity	NPC475777
0.8443	Intermediate Similarity	NPC88593
0.8447	Intermediate Similarity	NPC471175
0.8452	Intermediate Similarity	NPC243577

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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 NPC470939 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	294
0.1-0.2	971
0.2-0.3	2063
0.3-0.4	2682
0.4-0.5	1908
0.5-0.6	892
0.6-0.7	300
0.7-0.8	47
0.8-0.85	4
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
0.6433	Remote Similarity	NPD2438	Suspended
0.6436	Remote Similarity	NPD4583	Approved
0.6436	Remote Similarity	NPD4582	Approved
0.6438	Remote Similarity	NPD17	Approved
0.644	Remote Similarity	NPD2971	Approved

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Structure

NPC470939 OpenBabel07101719522D 39 44 0 0 1 0 0 0 0 0999 V2000 -4.2339 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -5.3778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -1.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5181 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9346 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -3.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2339 -3.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9556 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6936 -1.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8468 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -3.4222 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8468 -3.4222 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5403 -0.4889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 0.4889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6936 0.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 -2.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.9778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8468 -2.4444 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9778 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0807 -3.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -5.3778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 0.4889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 1.9556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 -2.1535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -3.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5403 0.4889 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 15 1 0 0 0 0 2 16 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 27 1 0 0 0 0 11 35 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 31 2 0 0 0 0 15 36 1 0 0 0 0 16 32 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 18 28 1 6 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 19 28 1 6 0 0 0 20 29 1 0 0 0 0 20 33 2 0 0 0 0 21 26 1 0 0 0 0 21 36 1 1 0 0 0 22 28 1 1 0 0 0 22 37 1 0 0 0 0 23 27 1 6 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 1 0 0 0 24 39 1 0 0 0 0 25 34 2 0 0 0 0 25 38 1 0 0 0 0 27 30 1 1 0 0 0 28 6 1 6 0 0 0 29 30 1 1 0 0 0 30 39 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	71718205
ChEMBL	CHEMBL2332196
ZINC

Physicochemical Properties

Molecular Weight:	542.25
ALogP:	0.1151
MLogP:	3.77
XLogP:	3.236
# Rotatable Bonds:	12
Polar Surface Area:	121.64
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	39

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