NPASS Natural Product

Natural Product: NPC476007

Natural Product ID:	NPC476007
Common Name:	Agroskerin
IUPAC Name:	(1R,5E,8E,10S,12E,14R)-4,10-dihydroxy-4,8,12,15,15-pentamethylbicyclo[12.1.0]pentadeca-5,8,12-trien-11-one
Synonyms:	Agroskerin
Molecular Formula:	C20H30O3
Standard InCHIKey:	DGENOXRJSTZHMV-KUOLMVOASA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-13-7-6-9-20(5,23)10-8-15-16(19(15,3)4)12-14(2)18(22)17(21)11-13/h6,9,11-12,15-17,21,23H,7-8,10H2,1-5H3/b9-6+,13-11+,14-12+/t15-,16-,17+,20?/m1/s1
Canonical SMILES:	C/C/1=C[C@H](O)C(=O)/C(=C/[C@@H]2[C@@H](CCC(/C=C/C1)(C)O)C2(C)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
NPO17157	Agrostistachys hookeri	Species	Euphorbiaceae	Eukaryota				PMID[3373221]

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	=	1.4	ug/ml	17988094

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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 NPC476007 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	92
0.1-0.2	697
0.2-0.3	3599
0.3-0.4	10240
0.4-0.5	7814
0.5-0.6	5212
0.6-0.7	2953
0.7-0.8	275
0.8-0.85	4
0.85-0.9	0
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7111	Intermediate Similarity	NPC314727
0.7111	Intermediate Similarity	NPC146554
0.7111	Intermediate Similarity	NPC50488
0.7111	Intermediate Similarity	NPC477215
0.7111	Intermediate Similarity	NPC472983

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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 NPC476007 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	1306
0.2-0.3	3954
0.3-0.4	2658
0.4-0.5	707
0.5-0.6	212
0.6-0.7	200
0.7-0.8	5
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
0.6	Remote Similarity	NPD4250	Approved
0.6	Remote Similarity	NPD4767	Approved
0.6	Remote Similarity	NPD7645	Phase 2
0.6	Remote Similarity	NPD6683	Phase 2
0.6	Remote Similarity	NPD6675	Approved

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Structure

NPC476007 OpenBabel07101718222D 23 24 0 0 1 0 0 0 0 0999 V2000 3.1656 -1.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -4.2714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7568 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -1.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -2.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1906 -1.7470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4940 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4088 0.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -5.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 14 18 1 0 0 0 0 15 8 1 1 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 12 1 6 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 1 0 0 0 18 22 2 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44559808
ChEMBL	CHEMBL521362
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	2.6907
MLogP:	3.33
XLogP:	3.682
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	23

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