NPASS Natural Product

Natural Product: NPC234078

Natural Product ID:	NPC234078
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C21H20N2O3
Standard InCHIKey:	WYTGDNHDOZPMIW-VBNZEHGJSA-O
Standard InCHI:	InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
Canonical SMILES:	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1Cc1n(C2)ccc2=c3c(=[NH+]c12)cccc3)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
NPO7282	Rauvolfia serpentina	Species	Apocynaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
Ki	1
Others	1

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Ki	=	2200	nM	8487254
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ratio IC50	=	10		10.1039/C2MD20076G

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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 NPC234078 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	280
0.1-0.2	1455
0.2-0.3	7429
0.3-0.4	15041
0.4-0.5	3676
0.5-0.6	1208
0.6-0.7	1341
0.7-0.8	433
0.8-0.85	14
0.85-0.9	5
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7357	Intermediate Similarity	NPC475720
0.7358	Intermediate Similarity	NPC193761
0.7358	Intermediate Similarity	NPC162730
0.7363	Intermediate Similarity	NPC187827
0.7363	Intermediate Similarity	NPC472105

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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 NPC234078 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	186
0.1-0.2	560
0.2-0.3	913
0.3-0.4	1629
0.4-0.5	2719
0.5-0.6	1881
0.6-0.7	1140
0.7-0.8	131
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6854	Remote Similarity	NPD6665	Discontinued
0.6856	Remote Similarity	NPD4547	Phase 3
0.6856	Remote Similarity	NPD6160	Clinical (unspecified phase)
0.6864	Remote Similarity	NPD4901	Clinical (unspecified phase)
0.6872	Remote Similarity	NPD4555	Clinical (unspecified phase)

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Structure

CID234078 OpenBabel06191716032D 26 30 0 0 1 0 0 0 0 0999 V2000 5.0737 0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -1.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6779 -1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6775 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6777 -1.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 2.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1941 1.4514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8388 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -1.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 1.4519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3554 0.9675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5172 2.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 2.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5165 -0.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 3.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 2.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 2.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 26 1 0 0 0 0 12 1 1 1 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 20 1 0 0 0 0 15 9 1 6 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 10 1 1 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 M CHG 1 22 1 M END $$$$

External Identifiers

PubChem CID	88100948;73391
ChEMBL	CHEMBL3559488
ZINC

Physicochemical Properties

Molecular Weight:	349.16
ALogP:	-2.0879
MLogP:	3.22
XLogP:	3.49
# Rotatable Bonds:	4
Polar Surface Area:	54.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	26

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