NPASS Natural Product

Natural Product: NPC10080

Natural Product ID:	NPC10080
Common Name:	3,13-Diacetyl-11-(3-Methylbutanoyl)Ilikonapyrone
IUPAC Name:	[(E,2R,3R,4R,5R,8R)-5-acetyloxy-2-[6-[(2S,3S)-3-acetyloxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl]-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-4,6-dimethylnon-6-en-3-yl] 3-methylbutanoate
Synonyms:
Molecular Formula:	C41H60O10
Standard InCHIKey:	FZSBKTRUMLNIKQ-GECZZAEJSA-N
Standard InCHI:	InChI=1S/C41H60O10/c1-16-32-23(7)35(45)25(9)37(49-32)21(5)19-22(6)38(48-31(15)43)28(12)41(50-34(44)18-20(3)4)29(13)40-27(11)36(46)26(10)39(51-40)24(8)33(17-2)47-30(14)42/h19-21,24,28-29,33,38,41H,16-18H2,1-15H3/b22-19+/t21-,24+,28+,29+,33+,38+,41-/m1/s1
Canonical SMILES:	CC[C@@H]([C@@H](c1oc([C@@H]([C@@H]([C@H]([C@H](/C(=C/[C@H](c2oc(CC)c(c(=O)c2C)C)C)/C)OC(=O)C)C)OC(=O)CC(C)C)C)c(c(=O)c1C)C)C)OC(=O)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
NPO32933	pulmonate mollusks	Species	NA	NA				PMID[24180210]

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Biological Activity

Activity Type	# Activity
IC50	6

Activity Type	# Activity
Cell Line	4
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT170	Cell Line	SK-MEL-28	Homo sapiens	IC50	=	33000	nM	22694318
NPT2	Others	Unspecified		IC50	=	32000	nM	22705001
NPT2	Others	Unspecified		IC50	=	24000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	7000	nM	20451378
NPT81	Cell Line	A549	Homo sapiens	IC50	=	28000	nM	18426954
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	25000	nM	19604701

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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 NPC10080 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	126
0.1-0.2	825
0.2-0.3	3013
0.3-0.4	5967
0.4-0.5	11902
0.5-0.6	6208
0.6-0.7	2615
0.7-0.8	225
0.8-0.85	4
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.7045	Intermediate Similarity	NPC281132
0.7045	Intermediate Similarity	NPC133226
0.7051	Intermediate Similarity	NPC15193
0.7053	Intermediate Similarity	NPC476300
0.7053	Intermediate Similarity	NPC61201

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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 NPC10080 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	144
0.1-0.2	1266
0.2-0.3	3777
0.3-0.4	2663
0.4-0.5	954
0.5-0.6	287
0.6-0.7	65
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
0.5607	Remote Similarity	NPD5696	Approved
0.561	Remote Similarity	NPD8074	Phase 3
0.5619	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.562	Remote Similarity	NPD7642	Approved
0.5625	Remote Similarity	NPD4695	Discontinued

Showing 1 to 5 of 135 entries

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Structure

NPC10080 OpenBabel07101718292D 51 52 0 0 1 0 0 0 0 0999 V2000 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 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 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -0.0000 0.0000 C 0 0 1 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 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 16 1 0 0 0 0 2 17 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 21 5 1 1 0 0 0 21 37 1 0 0 0 0 23 32 2 0 0 0 0 23 35 1 0 0 0 0 24 8 1 1 0 0 0 24 33 1 0 0 0 0 24 39 1 0 0 0 0 25 35 1 0 0 0 0 25 37 2 0 0 0 0 26 36 1 0 0 0 0 26 39 2 0 0 0 0 27 36 1 0 0 0 0 27 40 2 0 0 0 0 28 12 1 6 0 0 0 28 38 1 0 0 0 0 28 41 1 0 0 0 0 29 13 1 6 0 0 0 29 40 1 0 0 0 0 29 41 1 0 0 0 0 30 42 2 0 0 0 0 30 47 1 0 0 0 0 31 43 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 33 17 1 1 0 0 0 33 47 1 0 0 0 0 34 44 2 0 0 0 0 34 50 1 0 0 0 0 35 45 2 0 0 0 0 36 46 2 0 0 0 0 37 49 1 0 0 0 0 38 22 1 6 0 0 0 38 48 1 0 0 0 0 39 51 1 0 0 0 0 40 51 1 0 0 0 0 41 50 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	72946415
ChEMBL	CHEMBL3087308
ZINC

Physicochemical Properties

Molecular Weight:	712.42
ALogP:	2.2112
MLogP:	4.87
XLogP:	6.123
# Rotatable Bonds:	34
Polar Surface Area:	131.5
# H-Bond Aceptor:	10
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	51

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