NPASS Natural Product

Natural Product: NPC314596

Natural Product ID:	NPC314596
Common Name:	10-[4-(Dimethylamino)-5-Hydroxy-4,6-Dimethyloxan-2-Yl]-8-[4-(Dimethylamino)-5-Hydroxy-6-Methyloxan-2-Yl]-11-Hydroxy-5-Methyl-2-[2-Methyl-3-(3-Methyloxiran-2-Yl)Oxiran-2-Yl]Naphtho[2,3-H]Chromene-4,7,12-Trione
IUPAC Name:	10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]naphtho[2,3-h]chromene-4,7,12-trione
Synonyms:
Molecular Formula:	C41H50N2O11
Standard InCHIKey:	RZOFHOWMWMTHDX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3
Canonical SMILES:	CN(C1CC(OC(C1O)C)c1cc(C2OC(C)C(C(C2)(C)N(C)C)O)c(c2c1C(=O)c1cc(C)c3c(c1C2=O)oc(cc3=O)C1(C)OC1C1OC1C)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000233 ;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO24529	Streptomyces griseoruber	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
GI50	73

Activity Type	# Activity
Cell Line	73

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT111	Cell Line	K562	Homo sapiens	GI50	2.5	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	2.5	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50	2.5	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50	0.1746	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	0.2148	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	4.446	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	2.5	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	GI50	2.5	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	4.446	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50	0.06516	nM	PubChem BioAssay data set

Showing 1 to 10 of 73 entries

Previous1 2 3 4 5…8Next

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 NPC314596 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	245
0.1-0.2	1124
0.2-0.3	2641
0.3-0.4	6914
0.4-0.5	6514
0.5-0.6	5117
0.6-0.7	6485
0.7-0.8	1842
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	2

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.7475	Intermediate Similarity	NPC105591
0.7487	Intermediate Similarity	NPC478148
0.7487	Intermediate Similarity	NPC246274
0.7487	Intermediate Similarity	NPC284495
0.7487	Intermediate Similarity	NPC474023

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC314596 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	666
0.2-0.3	1335
0.3-0.4	2395
0.4-0.5	2492
0.5-0.6	1434
0.6-0.7	517
0.7-0.8	128
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6769	Remote Similarity	NPD6072	Discontinued
0.6779	Remote Similarity	NPD8434	Phase 2
0.6782	Remote Similarity	NPD5033	Approved
0.6791	Remote Similarity	NPD2346	Discontinued
0.6794	Remote Similarity	NPD8361	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

CID314596 OpenBabel06191716122D 54 61 0 0 1 0 0 0 0 0999 V2000 4.3301 3.5000 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 -0.0000 3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1962 -5.0000 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 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.7321 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 -2.0000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 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 9.5263 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5000 2.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 3 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 6.0622 -2.5000 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 8.6603 1.0000 0.0000 C 0 0 3 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 3 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 0.0000 C 0 0 3 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 3.4641 2.0000 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 4.3301 0.5000 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 9.5263 0.5000 0.0000 C 0 0 3 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 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 3 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 6.0622 -5.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 C 0 0 3 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 8.6603 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6962 -5.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 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 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 18 1 0 0 0 0 4 19 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 43 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 14 27 2 0 0 0 0 15 26 1 0 0 0 0 15 40 1 0 0 0 0 16 28 1 0 0 0 0 17 32 1 0 0 0 0 17 50 1 0 0 0 0 18 36 1 0 0 0 0 18 52 1 0 0 0 0 19 38 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 33 2 0 0 0 0 22 30 2 0 0 0 0 22 34 1 0 0 0 0 23 32 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 44 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 41 1 0 0 0 0 27 53 1 0 0 0 0 28 37 2 0 0 0 0 29 31 2 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 37 1 0 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 45 1 0 0 0 0 33 46 1 0 0 0 0 34 47 2 0 0 0 0 35 48 2 0 0 0 0 36 39 1 0 0 0 0 36 52 1 0 0 0 0 37 53 1 0 0 0 0 38 40 1 0 0 0 0 38 49 1 0 0 0 0 39 41 1 0 0 0 0 39 54 1 0 0 0 0 40 43 1 0 0 0 0 41 54 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	98033
ChEMBL	CHEMBL1979887
ZINC

Physicochemical Properties

Molecular Weight:	746.34
ALogP:	-2.0242
MLogP:	4.54
XLogP:	0.897
# Rotatable Bonds:	19
Polar Surface Area:	171.13
# H-Bond Aceptor:	11
# H-Bond Donor:	3
# Rings:	8
# Heavy Atoms:	54

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs