NPASS Natural Product

Natural Product: NPC473458

Natural Product ID:	NPC473458
Common Name:	Kopsiloscine E
IUPAC Name:
Synonyms:	Kopsiloscine E
Molecular Formula:	C24H30N2O8
Standard InCHIKey:	FELVAZDUIFIGTH-HCIKLWIJSA-N
Standard InCHI:	InChI=1S/C24H30N2O8/c1-32-13-4-5-15-14(12-13)22-9-11-25-10-6-16(27)21(17(22)25)7-8-23(22,26(15)20(30)34-3)24(31,18(21)28)19(29)33-2/h4-5,12,16-18,27-28,31H,6-11H2,1-3H3/t16-,17-,18-,21-,22+,23-,24+/m0/s1
Canonical SMILES:	COc1ccc2c(c1)[C@]13CCN4[C@H]1[C@]1(CC[C@@]3(N2C(=O)OC)[C@]([C@H]1O)(O)C(=O)OC)[C@H](CC4)O
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
NPO19270	Kopsia singapurensis	Species	Apocynaceae	Eukaryota				PMID[17939738]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	25	ug/ml	19928832
NPT2	Others	Unspecified		IC50	>	25	ug/ml	11356111
NPT91	Cell Line	KB	Homo sapiens	IC50	>	25	ug/ml	11356111

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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 NPC473458 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	266
0.1-0.2	1247
0.2-0.3	3001
0.3-0.4	7755
0.4-0.5	6816
0.5-0.6	10269
0.6-0.7	1364
0.7-0.8	147
0.8-0.85	13
0.85-0.9	6
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.6942	Remote Similarity	NPC99632
0.6942	Remote Similarity	NPC282339
0.6944	Remote Similarity	NPC156576
0.6947	Remote Similarity	NPC80472
0.6948	Remote Similarity	NPC189079

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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 NPC473458 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	613
0.2-0.3	804
0.3-0.4	1833
0.4-0.5	2844
0.5-0.6	2289
0.6-0.7	547
0.7-0.8	43
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
0.6468	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6468	Remote Similarity	NPD3893	Discontinued
0.6471	Remote Similarity	NPD8149	Discontinued
0.6471	Remote Similarity	NPD8367	Approved
0.6473	Remote Similarity	NPD5928	Phase 1

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Structure

NPC473458 OpenBabel07101719142D 34 39 0 0 1 0 0 0 0 0999 V2000 2.8323 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 3.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 4.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -2.0948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 -0.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 -1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8788 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -2.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 -0.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3554 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0741 -1.3210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6100 -0.0983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4753 2.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 3.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 -0.8564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2504 -1.1005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2969 -0.4087 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8638 0.1256 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1190 -2.1725 0.0000 N 0 0 3 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 -3.2640 -0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 0.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8881 3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 0.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 3.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4834 3.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 26 1 0 0 0 0 16 21 1 6 0 0 0 16 27 1 0 0 0 0 17 21 1 1 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 6 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 24 1 0 0 0 0 19 29 2 0 0 0 0 19 33 1 0 0 0 0 20 26 1 0 0 0 0 20 30 2 0 0 0 0 20 34 1 0 0 0 0 21 7 1 1 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 23 26 1 0 0 0 0 24 31 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44445382
ChEMBL	CHEMBL438158
ZINC

Physicochemical Properties

Molecular Weight:	474.20
ALogP:	-2.5418
MLogP:	3
XLogP:	0.609
# Rotatable Bonds:	11
Polar Surface Area:	129
# H-Bond Aceptor:	9
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	34

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