NPASS Natural Product

Natural Product: NPC219664

Natural Product ID:	NPC219664
Common Name:	(S)-(-)-7,8-Dimethyoxyplatydesmine
IUPAC Name:	2-[(2S)-4,7,8-trimethoxy-2,3-dihydrofuro[2,3-b]quinolin-2-yl]propan-2-ol
Synonyms:
Molecular Formula:	C17H21NO5
Standard InCHIKey:	KEQCVKMHHPQLBP-LBPRGKRZSA-N
Standard InCHI:	InChI=1S/C17H21NO5/c1-17(2,19)12-8-10-14(21-4)9-6-7-11(20-3)15(22-5)13(9)18-16(10)23-12/h6-7,12,19H,8H2,1-5H3/t12-/m0/s1
Canonical SMILES:	COc1c2C[C@H](Oc2nc2c1ccc(c2OC)OC)C(O)(C)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
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota				PMID[11575945]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	84.4	%	12930139
NPT2	Others	Unspecified	Inhibition	=	81.7	%	20934349
NPT2	Others	Unspecified	Inhibition	=	86.5	%	19615910
NPT2	Others	Unspecified	Inhibition	=	89.8	%	18293924

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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 NPC219664 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	373
0.1-0.2	1748
0.2-0.3	8336
0.3-0.4	4542
0.4-0.5	7830
0.5-0.6	6648
0.6-0.7	1220
0.7-0.8	172
0.8-0.85	15
0.85-0.9	3
0.9-0.95	1
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.696	Remote Similarity	NPC473449
0.6963	Remote Similarity	NPC329747
0.6966	Remote Similarity	NPC41501
0.6986	Remote Similarity	NPC290689
0.6986	Remote Similarity	NPC269367

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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 NPC219664 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	690
0.2-0.3	1033
0.3-0.4	1697
0.4-0.5	2759
0.5-0.6	1996
0.6-0.7	645
0.7-0.8	83
0.8-0.85	0
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
0.665	Remote Similarity	NPD112	Approved
0.665	Remote Similarity	NPD9705	Discontinued
0.6651	Remote Similarity	NPD9714	Clinical (unspecified phase)
0.6651	Remote Similarity	NPD6251	Discontinued
0.6652	Remote Similarity	NPD6736	Discontinued

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Structure

NPC219664 OpenBabel07101719152D 23 25 0 0 1 0 0 0 0 0999 V2000 -2.4538 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 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 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 1 6 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10426085
ChEMBL	CHEMBL463650
ZINC

Physicochemical Properties

Molecular Weight:	319.14
ALogP:	-0.1637
MLogP:	2.67
XLogP:	1.583
# Rotatable Bonds:	10
Polar Surface Area:	70.04
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	23

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