NPASS Natural Product

Natural Product: NPC114033

Natural Product ID:	NPC114033
Common Name:	Mycalazal 17
IUPAC Name:	5-[(Z)-14-methylpentadec-7-enyl]-1H-pyrrole-2-carbaldehyde
Synonyms:	Mycalazal 17
Molecular Formula:	C21H35NO
Standard InCHIKey:	LFQGTEBVKFINCF-ARJAWSKDSA-N
Standard InCHI:	InChI=1S/C21H35NO/c1-19(2)14-12-10-8-6-4-3-5-7-9-11-13-15-20-16-17-21(18-23)22-20/h3-4,16-19,22H,5-15H2,1-2H3/b4-3-
Canonical SMILES:	O=Cc1ccc([nH]1)CCCCCC/C=CCCCCCC(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
NPO32868	mycale sp.	Species	Mycalidae	Eukaryota				PMID[19845338]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	20000	nM	16792420

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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 NPC114033 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	234
0.1-0.2	2313
0.2-0.3	13118
0.3-0.4	11128
0.4-0.5	1972
0.5-0.6	1335
0.6-0.7	696
0.7-0.8	66
0.8-0.85	2
0.85-0.9	0
0.9-0.95	14
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC469765
0.6667	Remote Similarity	NPC2949
0.6667	Remote Similarity	NPC221873
0.6667	Remote Similarity	NPC78020
0.6684	Remote Similarity	NPC472291

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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 NPC114033 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	195
0.1-0.2	641
0.2-0.3	1266
0.3-0.4	2257
0.4-0.5	2948
0.5-0.6	1535
0.6-0.7	303
0.7-0.8	16
0.8-0.85	0
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
0.6188	Remote Similarity	NPD5146	Suspended
0.6188	Remote Similarity	NPD3385	Approved
0.619	Remote Similarity	NPD1851	Clinical (unspecified phase)
0.6193	Remote Similarity	NPD1292	Clinical (unspecified phase)
0.6196	Remote Similarity	NPD4804	Approved

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Structure

NPC114033 OpenBabel07101719522D 23 23 0 0 0 0 0 0 0 0999 V2000 12.1208 0.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9397 -1.1498 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 7.3292 2.8180 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 7.7360 1.9044 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 8.7305 1.7999 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 9.1372 0.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 0.7818 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 10.5385 -0.1317 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 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5330 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44605147
ChEMBL	CHEMBL1080442
ZINC

Physicochemical Properties

Molecular Weight:	317.27
ALogP:	-0.5657
MLogP:	3.55
XLogP:	9.105
# Rotatable Bonds:	16
Polar Surface Area:	32.86
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	23

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