NPASS Natural Product

Natural Product: NPC27949

Natural Product ID:	NPC27949
Common Name:	(Z)-7-[(1R,2R,3S,5S)-3,5-Dihydroxy-2-[(E,3S)-3-Hydroxyoct-1-Enyl]Cyclopentyl]Hept-5-Enoic Acid
IUPAC Name:	(Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
Synonyms:
Molecular Formula:	C20H34O5
Standard InCHIKey:	PXGPLTODNUVGFL-ZWAKLXPCSA-N
Standard InCHI:	InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1
Canonical SMILES:	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)O)O)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	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[22942274]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[20671299]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[15575932]

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Biological Activity

Activity Type	# Activity
Potency	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set

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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 NPC27949 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	86
0.1-0.2	654
0.2-0.3	3415
0.3-0.4	10507
0.4-0.5	6925
0.5-0.6	5620
0.6-0.7	3457
0.7-0.8	213
0.8-0.85	1
0.85-0.9	6
0.9-0.95	0
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7041	Intermediate Similarity	NPC473694
0.7041	Intermediate Similarity	NPC475334
0.7041	Intermediate Similarity	NPC236390
0.7041	Intermediate Similarity	NPC183570
0.7041	Intermediate Similarity	NPC475623

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 NPC27949 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	108
0.1-0.2	1268
0.2-0.3	3932
0.3-0.4	2626
0.4-0.5	732
0.5-0.6	310
0.6-0.7	152
0.7-0.8	9
0.8-0.85	5
0.85-0.9	12
0.9-0.95	0
0.95-1	7

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5909	Remote Similarity	NPD4784	Approved
0.5909	Remote Similarity	NPD4785	Approved
0.5914	Remote Similarity	NPD4223	Phase 3
0.5914	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.5914	Remote Similarity	NPD4221	Approved

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Structure

CID27949 OpenBabel06191715352D 25 25 0 0 1 0 0 0 0 0999 V2000 7.3292 -2.8180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7469 -2.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 2.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 -1.5135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 1.5388 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 0.6544 6.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7634 -2.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 5.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 7.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 6 0 0 0 16 10 1 6 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 13 1 1 0 0 0 17 19 1 0 0 0 0 18 22 1 6 0 0 0 19 23 1 1 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5280886
ChEMBL	CHEMBL1369536
ZINC

Physicochemical Properties

Molecular Weight:	354.24
ALogP:	-2.7724
MLogP:	3.11
XLogP:	3.203
# Rotatable Bonds:	17
Polar Surface Area:	97.99
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	1
# Heavy Atoms:	25

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