NPASS Natural Product

Natural Product: NPC476098

Natural Product ID:	NPC476098
Common Name:	Hyrtioerectine B
IUPAC Name:	(1R,3R)-6-hydroxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Synonyms:
Molecular Formula:	C13H14N2O3
Standard InCHIKey:	WYQWRMWMBQUYSD-KSBSHMNSSA-N
Standard InCHI:	InChI=1S/C13H14N2O3/c1-6-12-9(5-11(14-6)13(17)18)8-4-7(16)2-3-10(8)15-12/h2-4,6,11,14-16H,5H2,1H3,(H,17,18)/t6-,11-/m1/s1
Canonical SMILES:	OC(=O)[C@@H]1N[C@H](C)c2c(C1)c1cc(O)ccc1[nH]2
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
NPO11919	Hyrtios reticulatus	Species	Thorectidae	Eukaryota				PMID[22695182]
NPO5239	Hyrtios erectus	Species	Thorectidae	Eukaryota		Red Sea		PMID[16180827]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	5	ug/ml	21794960

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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 NPC476098 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	265
0.1-0.2	1877
0.2-0.3	9879
0.3-0.4	6352
0.4-0.5	8468
0.5-0.6	2137
0.6-0.7	1312
0.7-0.8	545
0.8-0.85	41
0.85-0.9	10
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7586	Intermediate Similarity	NPC214428
0.7591	Intermediate Similarity	NPC325976
0.76	Intermediate Similarity	NPC289299
0.76	Intermediate Similarity	NPC57994
0.7608	Intermediate Similarity	NPC475778

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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 NPC476098 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	174
0.1-0.2	521
0.2-0.3	1050
0.3-0.4	1012
0.4-0.5	2374
0.5-0.6	2788
0.6-0.7	1047
0.7-0.8	191
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6986	Remote Similarity	NPD7946	Pre-registration
0.6991	Remote Similarity	NPD8013	Clinical (unspecified phase)
0.6995	Remote Similarity	NPD5256	Discontinued
0.6995	Remote Similarity	NPD5530	Phase 1
0.6996	Remote Similarity	NPD5488	Discontinued

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Structure

External Identifiers

PubChem CID	11665960
ChEMBL	CHEMBL526126
ZINC

Physicochemical Properties

Molecular Weight:	246.10
ALogP:	-1.6347
MLogP:	2.34
XLogP:	0.746
# Rotatable Bonds:	4
Polar Surface Area:	85.35
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	18

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