NPASS Natural Product

Natural Product: NPC17760

Natural Product ID:	NPC17760
Common Name:	(-)-Herdmanine L
IUPAC Name:	(2S)-2-amino-3-[4-(4-hydroxybenzoyl)oxyphenyl]propanoic acid
Synonyms:	(-)-Herdmanine L
Molecular Formula:	C16H15NO5
Standard InCHIKey:	YVYXQUTZASIIIA-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C16H15NO5/c17-14(15(19)20)9-10-1-7-13(8-2-10)22-16(21)11-3-5-12(18)6-4-11/h1-8,14,18H,9,17H2,(H,19,20)/t14-/m0/s1
Canonical SMILES:	OC(=O)[C@H](Cc1ccc(cc1)OC(=O)c1ccc(cc1)O)N
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
NPO7505	Herdmania momus	Species	Pyuridae	Eukaryota				PMID[23189988]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	=	2.31	ug/ml	18088099
NPT2	Others	Unspecified		IC50	=	1.78	ug/ml	18088099

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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 NPC17760 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	167
0.1-0.2	916
0.2-0.3	3290
0.3-0.4	8188
0.4-0.5	4011
0.5-0.6	4999
0.6-0.7	7922
0.7-0.8	1381
0.8-0.85	8
0.85-0.9	7
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7468	Intermediate Similarity	NPC274784
0.7468	Intermediate Similarity	NPC222342
0.7468	Intermediate Similarity	NPC78913
0.7468	Intermediate Similarity	NPC20709
0.7468	Intermediate Similarity	NPC55018

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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 NPC17760 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	152
0.1-0.2	617
0.2-0.3	1093
0.3-0.4	2020
0.4-0.5	2337
0.5-0.6	1791
0.6-0.7	982
0.7-0.8	156
0.8-0.85	10
0.85-0.9	3
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6928	Remote Similarity	NPD1934	Approved
0.6929	Remote Similarity	NPD9380	Clinical (unspecified phase)
0.6931	Remote Similarity	NPD7585	Approved
0.6931	Remote Similarity	NPD2514	Approved
0.6933	Remote Similarity	NPD5403	Approved

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Structure

NPC17760 OpenBabel07101718252D 22 23 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 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 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 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 2.5981 -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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 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 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 1 7 1 0 0 0 0 1 10 2 0 0 0 0 2 8 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 6 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71457892
ChEMBL	CHEMBL2208194
ZINC

Physicochemical Properties

Molecular Weight:	301.10
ALogP:	-1.6358
MLogP:	2.56
XLogP:	0.313
# Rotatable Bonds:	9
Polar Surface Area:	109.85
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	2
# Heavy Atoms:	22

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