NPASS Natural Product

Natural Product: NPC89921

Natural Product ID:	NPC89921
Common Name:	(1S,3S,4R,7S,8S,11S,12S,13S,15R,20R)-7,20-Diformamidoisocycloamphilectane
IUPAC Name:	N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-formamido-1,4,7,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyren-1-yl]formamide
Synonyms:
Molecular Formula:	C22H36N2O2
Standard InCHIKey:	SJUBXKFUQQKUEC-OXEUSEQRSA-N
Standard InCHI:	InChI=1S/C22H36N2O2/c1-13-9-15-10-14(2)22(4,24-12-26)18-6-5-17-20(19(15)18)16(13)7-8-21(17,3)23-11-25/h11-20H,5-10H2,1-4H3,(H,23,25)(H,24,26)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1
Canonical SMILES:	OC=N[C@@]1(C)CC[C@H]2[C@@H]3[C@@H]1CC[C@H]1[C@H]3[C@@H](C[C@@H]2C)C[C@H]([C@@]1(C)N=CO)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
NPO33434	cymbastel hooperi	Species	NA	NA				PMID[19199790]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	14.8	ug/ml	10.6019/CHEMBL1201861

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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 NPC89921 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	52
0.1-0.2	6407
0.2-0.3	15892
0.3-0.4	6813
0.4-0.5	1572
0.5-0.6	129
0.6-0.7	12
0.7-0.8	10
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC473959
0.561	Remote Similarity	NPC25110
0.5647	Remote Similarity	NPC109533
0.5663	Remote Similarity	NPC39308
0.5676	Remote Similarity	NPC145715

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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 NPC89921 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	59
0.1-0.2	2093
0.2-0.3	5545
0.3-0.4	1274
0.4-0.5	162
0.5-0.6	28
0.6-0.7	0
0.7-0.8	0
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
0.5604	Remote Similarity	NPD6934	Discontinued
0.5714	Remote Similarity	NPD871	Approved
0.5714	Remote Similarity	NPD873	Approved
0.5714	Remote Similarity	NPD3155	Clinical (unspecified phase)
0.5738	Remote Similarity	NPD346	Approved

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Structure

NPC89921 OpenBabel07101719142D 26 29 0 0 1 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 1.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -2.1581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -0.0243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6026 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9947 -2.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -0.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2395 1.2930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7366 -1.2272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2971 0.5243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3601 -2.0090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9206 -0.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -3.7217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 0.8224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 23 2 3 0 0 0 11 25 1 0 0 0 0 12 24 2 3 0 0 0 12 26 1 0 0 0 0 13 1 1 6 0 0 0 13 16 1 0 0 0 0 14 22 1 6 0 0 0 15 9 1 6 0 0 0 15 19 1 0 0 0 0 16 7 1 1 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 1 0 0 0 18 19 1 0 0 0 0 18 22 1 6 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	14059626
ChEMBL	CHEMBL561160
ZINC

Physicochemical Properties

Molecular Weight:	360.28
ALogP:	0.1292
MLogP:	3.44
XLogP:	5.065
# Rotatable Bonds:	8
Polar Surface Area:	65.18
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	26

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