NPASS Natural Product

Natural Product: NPC473350

Natural Product ID:	NPC473350
Common Name:	Lemnafricanol
IUPAC Name:
Synonyms:	Lemnafricanol
Molecular Formula:	C17H26O5
Standard InCHIKey:	UKUYLOHEMULLIM-NWIRFNRYSA-N
Standard InCHI:	InChI=1S/C17H26O5/c1-8-5-6-12(19)17-13(20)7-11(22-10(3)18)14(16(8,17)4)9(2)15(17)21/h8-9,11-14,19-20H,5-7H2,1-4H3/t8-,9-,11-,12-,13-,14-,16-,17-/m0/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@H](O)[C@]23[C@@]([C@H]1[C@H](C)C2=O)(C)[C@@H](C)CC[C@@H]3O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO14420	Lemnalia africana	Species	Nephtheidae	Eukaryota	PMID[18247571]
NPO2677	Paralemnalia clavata	Species	Nephtheidae	Eukaryota	PMID[18247571]
NPO28973.1	Rhytisma fulvum	Under-species	NA	NA	PMID[18247571]
NPO33496	lemnalia sp.	Species	Nephtheidae	Eukaryota	PMID[18247571]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LC50	=	320	nM	15387666

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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 NPC473350 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	221
0.1-0.2	1840
0.2-0.3	4709
0.3-0.4	9445
0.4-0.5	6252
0.5-0.6	4320
0.6-0.7	3291
0.7-0.8	703
0.8-0.85	93
0.85-0.9	15
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7791	Intermediate Similarity	NPC474714
0.7791	Intermediate Similarity	NPC261616
0.78	Intermediate Similarity	NPC273155
0.78	Intermediate Similarity	NPC231278
0.78	Intermediate Similarity	NPC112895

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 NPC473350 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	2997
0.2-0.3	3585
0.3-0.4	1413
0.4-0.5	420
0.5-0.6	263
0.6-0.7	168
0.7-0.8	17
0.8-0.85	5
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
0.5929	Remote Similarity	NPD5248	Approved
0.5929	Remote Similarity	NPD5251	Approved
0.5929	Remote Similarity	NPD5249	Phase 3
0.5938	Remote Similarity	NPD5368	Approved
0.5941	Remote Similarity	NPD7513	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC473350 OpenBabel07101719512D 22 24 0 0 1 0 0 0 0 0999 V2000 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 -2.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.9135 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 0.3452 -1.2508 0.0000 C 0 0 0 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 -1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6435 -3.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -1.5920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4738 -0.5423 0.0000 C 0 0 1 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 -0.9511 0.3090 0.0000 C 0 0 0 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 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6884 -4.0507 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 1.4377 -0.2762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -2.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 6 0 0 0 9 2 1 6 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 6 0 0 0 12 17 1 1 0 0 0 12 19 1 0 0 0 0 13 17 1 1 0 0 0 13 20 1 0 0 0 0 14 16 1 1 0 0 0 15 21 2 0 0 0 0 16 17 1 6 0 0 0 17 15 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448175
ChEMBL	CHEMBL402203
ZINC

Physicochemical Properties

Molecular Weight:	310.18
ALogP:	-1.4409
MLogP:	2.78
XLogP:	1.101
# Rotatable Bonds:	8
Polar Surface Area:	83.83
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	22

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