NPASS Natural Product

Natural Product: NPC475711

Natural Product ID:	NPC475711
Common Name:	6,7-Dihydrophomopsolide B
IUPAC Name:	[(2S,3S)-2-[(3S,4S)-3,4-dihydroxypentyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
Synonyms:
Molecular Formula:	C15H22O6
Standard InCHIKey:	ZFVYHTGRRBKBJE-BUEHMHBYSA-N
Standard InCHI:	InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+/t10-,11-,12-,13-/m0/s1
Canonical SMILES:	C/C=C(/C(=O)O[C@H]1C=CC(=O)O[C@H]1CC[C@@H]([C@@H](O)C)O)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
NPO30770	Penicillium sp.	Species	Aspergillaceae	Eukaryota				PMID[9392888]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IZ	=	10	mm	19653666

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC475711 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	84
0.1-0.2	807
0.2-0.3	3221
0.3-0.4	7322
0.4-0.5	10917
0.5-0.6	5819
0.6-0.7	2177
0.7-0.8	456
0.8-0.85	75
0.85-0.9	9
0.9-0.95	2
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7674	Intermediate Similarity	NPC159750
0.7674	Intermediate Similarity	NPC473649
0.7674	Intermediate Similarity	NPC470401
0.7674	Intermediate Similarity	NPC154097
0.7674	Intermediate Similarity	NPC475037

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 NPC475711 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	106
0.1-0.2	1426
0.2-0.3	3851
0.3-0.4	2549
0.4-0.5	918
0.5-0.6	255
0.6-0.7	51
0.7-0.8	4
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6411	Approved
0.56	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.5603	Remote Similarity	NPD6319	Approved
0.561	Remote Similarity	NPD368	Approved
0.563	Remote Similarity	NPD7507	Approved

Showing 1 to 5 of 120 entries

Previous1 2 3 4 5…24Next

Structure

NPC475711 OpenBabel07101718192D 21 21 0 0 1 0 0 0 0 0999 V2000 0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 1 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 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 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 3 1 6 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 1 0 0 0 12 6 1 6 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 6 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11460721
ChEMBL	CHEMBL512404
ZINC

Physicochemical Properties

Molecular Weight:	298.14
ALogP:	-0.1143
MLogP:	2.45
XLogP:	1.271
# Rotatable Bonds:	12
Polar Surface Area:	93.06
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	21

Download Data

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