NPASS Natural Product

Natural Product: NPC314946

Natural Product ID:	NPC314946
Common Name:	[6-[2-[(E)-But-2-En-2-Yl]-8-[4-(Dimethylamino)-5-Hydroxy-6-Methyloxan-2-Yl]-11-Hydroxy-5-Methyl-4,7,12-Trioxonaphtho[2,3-H]Chromen-10-Yl]-4-(Dimethylamino)-2,4-Dimethyloxan-3-Yl] Acetate
IUPAC Name:	[6-[2-[(E)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] acetate
Synonyms:
Molecular Formula:	C41H50N2O10
Standard InCHIKey:	FGTVZROOHPSJNZ-LDADJPATSA-N
Standard InCHI:	InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+
Canonical SMILES:	C/C=C(/c1cc(=O)c2c(o1)c1C(=O)c3c(O)c(cc(c3C(=O)c1cc2C)C1OC(C)C(C(C1)N(C)C)O)C1OC(C)C(C(C1)(C)N(C)C)OC(=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
NPO22627.1	Streptomyces pluricolorescens mb760-mg1	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
GI50	59

Activity Type	# Activity
Cell Line	59

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	651.63	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	372.39	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	437.52	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	324.34	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	1954.34	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	1224.62	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	1270.57	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	1905.46	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	1352.07	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	264.85	nM	PubChem BioAssay data set

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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 NPC314946 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	231
0.1-0.2	997
0.2-0.3	2493
0.3-0.4	6213
0.4-0.5	6921
0.5-0.6	4812
0.6-0.7	6531
0.7-0.8	2668
0.8-0.85	20
0.85-0.9	1
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7586	Intermediate Similarity	NPC314020
0.7592	Intermediate Similarity	NPC17432
0.7594	Intermediate Similarity	NPC38964
0.7602	Intermediate Similarity	NPC469345
0.7602	Intermediate Similarity	NPC176246

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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 NPC314946 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	179
0.1-0.2	596
0.2-0.3	1333
0.3-0.4	2257
0.4-0.5	2466
0.5-0.6	1529
0.6-0.7	632
0.7-0.8	155
0.8-0.85	13
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6897	Remote Similarity	NPD5039	Approved
0.6907	Remote Similarity	NPD8455	Phase 2
0.6907	Remote Similarity	NPD2801	Approved
0.6908	Remote Similarity	NPD8435	Approved
0.6912	Remote Similarity	NPD3534	Clinical (unspecified phase)

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Structure

CID314946 OpenBabel06191716132D 53 58 0 0 1 0 0 0 0 0999 V2000 -7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -6.5000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 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 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 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 -0.8660 -0.5000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 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 -2.5981 -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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 3 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 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 -2.5981 -6.5000 0.0000 C 0 0 3 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 -4.3301 -3.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 N 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 -8.6603 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 43 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 26 1 0 0 0 0 15 29 1 0 0 0 0 16 27 1 0 0 0 0 16 28 2 0 0 0 0 17 30 1 0 0 0 0 17 41 1 0 0 0 0 18 28 1 0 0 0 0 19 31 1 0 0 0 0 20 35 1 0 0 0 0 20 50 1 0 0 0 0 21 40 1 0 0 0 0 21 51 1 0 0 0 0 22 44 2 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 36 2 0 0 0 0 25 33 2 0 0 0 0 25 37 1 0 0 0 0 26 35 1 0 0 0 0 26 42 1 0 0 0 0 27 31 1 0 0 0 0 27 45 2 0 0 0 0 28 53 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 39 2 0 0 0 0 32 34 2 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 36 1 0 0 0 0 34 38 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 2 0 0 0 0 38 49 2 0 0 0 0 39 53 1 0 0 0 0 40 41 1 0 0 0 0 40 52 1 0 0 0 0 41 43 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5359061
ChEMBL	CHEMBL1967599
ZINC

Physicochemical Properties

Molecular Weight:	730.35
ALogP:	-0.0379
MLogP:	4.65
XLogP:	3.015
# Rotatable Bonds:	20
Polar Surface Area:	152.14
# H-Bond Aceptor:	10
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	53

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