NPASS Natural Product

Natural Product: NPC313452

Natural Product ID:	NPC313452
Common Name:	2,5,7-Trihydroxy-4-(4-Hydroxy-3,5-Dimethoxy-6-Methyloxan-2-Yl)Oxy-3,9-Dimethoxy-2-Methyl-3,4-Dihydrotetracene-1,6,11-Trione
IUPAC Name:	2,5,7-trihydroxy-4-(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Synonyms:
Molecular Formula:	C29H32O13
Standard InCHIKey:	VHJWDTPKSIFZBV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C29H32O13/c1-10-23(38-4)22(34)25(39-5)28(41-10)42-24-18-14(26(35)29(2,36)27(24)40-6)9-13-17(21(18)33)20(32)16-12(19(13)31)7-11(37-3)8-15(16)30/h7-10,22-25,27-28,30,33-34,36H,1-6H3
Canonical SMILES:	COC1C(OC(C(C1O)OC)C)OC1c2c(O)c3c(cc2C(=O)C(C1OC)(C)O)C(=O)c1c(C3=O)c(O)cc(c1)OC
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
NPO22916	Streptomyces elgreteus	Species	Streptomycetaceae	Bacteria				StreptomeDB*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT19	Organism	Escherichia coli	Escherichia coli	IC50	>	75000	nM	8176712

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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 NPC313452 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	356
0.1-0.2	1277
0.2-0.3	2457
0.3-0.4	5247
0.4-0.5	6623
0.5-0.6	4177
0.6-0.7	3968
0.7-0.8	4698
0.8-0.85	1778
0.85-0.9	257
0.9-0.95	50
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.858	High Similarity	NPC256760
0.858	High Similarity	NPC68727
0.858	High Similarity	NPC476772
0.858	High Similarity	NPC477836
0.8587	High Similarity	NPC314020

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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 NPC313452 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	369
0.1-0.2	929
0.2-0.3	1813
0.3-0.4	2699
0.4-0.5	1878
0.5-0.6	967
0.6-0.7	344
0.7-0.8	103
0.8-0.85	41
0.85-0.9	17
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6782	Remote Similarity	NPD4060	Phase 1
0.6787	Remote Similarity	NPD8067	Phase 3
0.6802	Remote Similarity	NPD3027	Phase 3
0.6816	Remote Similarity	NPD8166	Discontinued
0.6821	Remote Similarity	NPD8368	Discontinued

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Structure

CID313452 OpenBabel06191716122D 42 46 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -7.0000 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 0.0000 -3.0000 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 6.0622 -4.5000 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 4.3301 -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 6.0622 -5.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 2.5981 -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 3.4641 -4.0000 0.0000 C 0 0 0 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 -1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 3.4641 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 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 2.5981 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 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 4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 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 -0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 29 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 15 2 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 23 1 0 0 0 0 10 41 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 31 2 0 0 0 0 20 32 2 0 0 0 0 21 33 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 34 1 0 0 0 0 23 38 1 0 0 0 0 24 27 1 0 0 0 0 24 42 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 0 0 0 0 26 29 1 0 0 0 0 26 35 2 0 0 0 0 27 29 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 29 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	99762
ChEMBL	CHEMBL2010354
ZINC

Physicochemical Properties

Molecular Weight:	588.18
ALogP:	-3.1123
MLogP:	3.22
XLogP:	-1.604
# Rotatable Bonds:	16
Polar Surface Area:	187.51
# H-Bond Aceptor:	10
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	42

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