NPASS Natural Product

Natural Product: NPC129721

Natural Product ID:	NPC129721
Common Name:	Rhazinilam
IUPAC Name:
Synonyms:	Rhazinilam
Molecular Formula:	C19H22N2O
Standard InCHIKey:	VLQAFTDOIRUYSZ-LJQANCHMSA-N
Standard InCHI:	InChI=1S/C19H22N2O/c1-2-19-10-5-12-21-13-9-15(18(19)21)14-6-3-4-7-16(14)20-17(22)8-11-19/h3-4,6-7,9,13H,2,5,8,10-12H2,1H3,(H,20,22)/t19-/m1/s1
Canonical SMILES:	CC[C@@]12CCCn3c2c(cc3)c2ccccc2N=C(CC1)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO13485	Prismatomeris sessiliflora	Species	Rubiaceae	Eukaryota		UNPD*
NPO17662	Scutellaria glabrata	Species	Lamiaceae	Eukaryota		UNPD*
NPO17897	Streptomyces albospinus	Species	Streptomycetaceae	Bacteria		UNPD*
NPO18923	Coleus xanthanthus	Species	Lamiaceae	Eukaryota		UNPD*
NPO19270	Kopsia singapurensis	Species	Apocynaceae	Eukaryota		PMID[17939738]
NPO20028	Lethariella sernanderi	Species	Parmeliaceae	Eukaryota		UNPD*
NPO21313	Rabdosia lasiocarpa	Species	Lamiaceae	Eukaryota		UNPD*
NPO21640	Pygmaeopremna herbacea	NA	NA	NA		UNPD*
NPO2700	Kopsia arborea	Species	Apocynaceae	Eukaryota	Yunnan, China	PMID[19133778]
NPO7972	Solaster endeca	Species	Solasteridae	Eukaryota		UNPD*

Showing 1 to 10 of 11 entries

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Biological Activity

Activity Type	# Activity
IC50	7
Others	1

Activity Type	# Activity
Cell Line	3
Others	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	350	nM	19133778
NPT2	Others	Unspecified		IC50	=	2000	nM	10.1016/S0960-894X(97)00391-0
NPT2	Others	Unspecified		Ratio	=	1		10.1016/S0960-894X(97)00391-0
NPT2	Others	Unspecified		IC50	=	830	nM	17939738
NPT2	Others	Unspecified		IC50	=	1160	nM	17939738
NPT81	Cell Line	A549	Homo sapiens	IC50	=	350	nM	19133778
NPT91	Cell Line	KB	Homo sapiens	IC50	=	650	nM	17939738

Showing 1 to 7 of 7 entries

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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 NPC129721 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	288
0.1-0.2	1821
0.2-0.3	11976
0.3-0.4	11644
0.4-0.5	2340
0.5-0.6	1239
0.6-0.7	1104
0.7-0.8	418
0.8-0.85	48
0.85-0.9	10
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC242556
0.75	Intermediate Similarity	NPC228835
0.7514	Intermediate Similarity	NPC478077
0.7514	Intermediate Similarity	NPC68354
0.7515	Intermediate Similarity	NPC141353

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 NPC129721 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	198
0.1-0.2	568
0.2-0.3	1075
0.3-0.4	1389
0.4-0.5	2588
0.5-0.6	1974
0.6-0.7	1051
0.7-0.8	300
0.8-0.85	14
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7211	Intermediate Similarity	NPD6732	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD3576	Approved
0.7212	Intermediate Similarity	NPD3575	Approved
0.7213	Intermediate Similarity	NPD5505	Discontinued
0.7216	Intermediate Similarity	NPD7111	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID129721 OpenBabel06191715482D 22 25 0 0 1 0 0 0 0 0999 V2000 1.0540 2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 2.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 2.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 2.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 2.3452 0.0000 C 0 0 0 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 2.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 1.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2024 2.9098 0.0000 N 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 0.5387 4.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 16 20 1 0 0 0 0 17 20 2 3 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 2 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11312435
ChEMBL	CHEMBL302501
ZINC

Physicochemical Properties

Molecular Weight:	294.17
ALogP:	-0.2481
MLogP:	3.22
XLogP:	4.823
# Rotatable Bonds:	3
Polar Surface Area:	37.52
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	22

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