NPASS Natural Product

Natural Product: NPC315889

Natural Product ID:	NPC315889
Common Name:	Methyl (1R,2R,4S)-4-[4-(Dimethylamino)-5-[4-Hydroxy-6-Methyl-5-(6-Methyl-5-Oxooxan-2-Yl)Oxyoxan-2-Yl]Oxy-6-Methyloxan-2-Yl]Oxy-2-Ethyl-2,5,7,10-Tetrahydroxy-6,11-Dioxo-3,4-Dihydro-1H-Tetracene-1-Carboxylate
IUPAC Name:	methyl (1R,2R,4S)-4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Synonyms:
Molecular Formula:	C42H53NO16
Standard InCHIKey:	STUJMJDONFVTGM-CEPMKHARSA-N
Standard InCHI:	InChI=1S/C42H53NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-10,13,17-19,22,26-30,35,39-40,45-47,49,52H,8,11-12,14-16H2,1-7H3/t17?,18?,19?,22?,26?,27-,28?,29?,30?,35-,39?,40?,42+/m0/s1
Canonical SMILES:	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)c(O)ccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO17114.1	Streptomyces melanogenes ac-180	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO20870.2	Streptomyces griseorubiginosus 4915	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO23125	Streptomyces galilaeus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO23125.15	Streptomyces galilaeus obb-111	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO23125.17	Streptomyces galilaeus obb-111-848	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO24529	Streptomyces griseoruber	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO26412.1	Streptomyces tauricus jcm 4837	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO32412	Streptomyces yim66403	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Showing 1 to 8 of 8 entries

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Biological Activity

Activity Type	# Activity
GI50	60

Activity Type	# Activity
Cell Line	60

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	10	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	0.1	nM	PubChem BioAssay data set

Showing 1 to 10 of 60 entries

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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 NPC315889 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	238
0.1-0.2	995
0.2-0.3	2400
0.3-0.4	5573
0.4-0.5	7033
0.5-0.6	6197
0.6-0.7	6452
0.7-0.8	1920
0.8-0.85	65
0.85-0.9	12
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7704	Intermediate Similarity	NPC231787
0.7704	Intermediate Similarity	NPC469345
0.7708	Intermediate Similarity	NPC477466
0.7708	Intermediate Similarity	NPC469419
0.7708	Intermediate Similarity	NPC477473

Showing 1 to 5 of 200 entries

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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 NPC315889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	190
0.1-0.2	643
0.2-0.3	1385
0.3-0.4	2490
0.4-0.5	2525
0.5-0.6	1417
0.6-0.7	398
0.7-0.8	77
0.8-0.85	10
0.85-0.9	21
0.9-0.95	3
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6651	Remote Similarity	NPD7283	Approved
0.6667	Remote Similarity	NPD7266	Discontinued
0.6667	Remote Similarity	NPD5033	Approved
0.6667	Remote Similarity	NPD5544	Approved
0.6682	Remote Similarity	NPD4361	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID315889 OpenBabel06191716132D 59 65 0 0 1 0 0 0 0 0999 V2000 0.4483 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 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 -6.9282 3.0000 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 -2.5981 -1.5000 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 0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 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 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 -6.9282 0.0000 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 -10.3923 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.3301 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 3 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 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -11.2583 0.5000 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 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 0.5000 0.0000 C 0 0 3 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 -9.5263 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 3 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 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 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 0.0000 3.0000 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 -4.3301 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 3 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 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 0.0000 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 0.8660 6.5000 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 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -0.3827 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 -9.5263 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -1.7321 2.0000 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 43 1 0 0 0 0 6 43 1 0 0 0 0 7 53 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 28 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 29 1 0 0 0 0 15 26 1 0 0 0 0 15 30 1 0 0 0 0 16 27 1 0 0 0 0 16 42 1 0 0 0 0 17 23 1 0 0 0 0 17 54 1 0 0 0 0 18 39 1 0 0 0 0 18 55 1 0 0 0 0 19 40 1 0 0 0 0 19 56 1 0 0 0 0 20 31 1 0 0 0 0 20 35 1 0 0 0 0 21 32 2 0 0 0 0 21 36 1 0 0 0 0 22 39 1 0 0 0 0 22 43 1 0 0 0 0 23 44 2 0 0 0 0 24 33 2 0 0 0 0 24 45 1 0 0 0 0 25 34 2 0 0 0 0 25 46 1 0 0 0 0 26 40 1 0 0 0 0 26 47 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 6 0 0 0 28 54 1 0 0 0 0 28 58 1 0 0 0 0 29 55 1 0 0 0 0 29 57 1 0 0 0 0 30 56 1 0 0 0 0 30 59 1 0 0 0 0 31 37 2 0 0 0 0 32 37 1 0 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 38 1 0 0 0 0 35 41 1 0 0 0 0 35 42 1 1 0 0 0 36 48 2 0 0 0 0 37 49 1 0 0 0 0 38 50 2 0 0 0 0 39 59 1 0 0 0 0 40 58 1 0 0 0 0 41 51 2 0 0 0 0 41 53 1 0 0 0 0 42 52 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	122802
ChEMBL	CHEMBL1969645
ZINC

Physicochemical Properties

Molecular Weight:	827.34
ALogP:	-4.9878
MLogP:	4.21
XLogP:	0.208
# Rotatable Bonds:	22
Polar Surface Area:	237.28
# H-Bond Aceptor:	14
# H-Bond Donor:	5
# Rings:	7
# Heavy Atoms:	59

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