NPASS Natural Product

Natural Product: NPC314672

Natural Product ID:	NPC314672
Common Name:	Elloramycin
IUPAC Name:	methyl (6aR,7S,10aR)-6a,7,12-trihydroxy-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
Synonyms:	Elloramycin
Molecular Formula:	C32H36O15
Standard InCHIKey:	OYEXGNNKRQPUBW-FJYHMNRNSA-N
Standard InCHI:	InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1
Canonical SMILES:	COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC)OC
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO12176	Streptomyces olivaceus	Species	Streptomycetaceae	Bacteria	PMID[11376004]
NPO12176	Streptomyces olivaceus	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO12176.11	Streptomyces olivaceus t� 2353	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IZ	=	25	mm	22361136

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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 NPC314672 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	1290
0.2-0.3	2458
0.3-0.4	5084
0.4-0.5	6630
0.5-0.6	4450
0.6-0.7	4148
0.7-0.8	4810
0.8-0.85	1351
0.85-0.9	270
0.9-0.95	42
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8595	High Similarity	NPC93065
0.8595	High Similarity	NPC469652
0.8595	High Similarity	NPC472724
0.8595	High Similarity	NPC472721
0.8595	High Similarity	NPC31208

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 NPC314672 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	361
0.1-0.2	947
0.2-0.3	1846
0.3-0.4	2605
0.4-0.5	1919
0.5-0.6	952
0.6-0.7	350
0.7-0.8	122
0.8-0.85	52
0.85-0.9	6
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6856	Remote Similarity	NPD7784	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD7985	Registered
0.6857	Remote Similarity	NPD6859	Clinical (unspecified phase)
0.6866	Remote Similarity	NPD4665	Approved
0.6866	Remote Similarity	NPD4111	Phase 1

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Structure

CID314672 OpenBabel06191716122D 47 51 0 0 1 0 0 0 0 0999 V2000 -0.8494 -4.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 3.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -5.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -6.8654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -2.4519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5481 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -3.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 0.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -2.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -4.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 -2.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7950 -2.9423 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7950 -3.9231 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9456 -4.4135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6987 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 1.4712 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 -5.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -3.9231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8494 0.4904 0.0000 C 0 0 1 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 1.6987 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5481 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 1.9615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -1.4712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3975 -5.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -2.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6443 -4.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 -5.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 -5.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -0.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0962 -2.9423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -4.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 2 0 0 0 0 13 2 1 6 0 0 0 13 23 1 0 0 0 0 13 46 1 0 0 0 0 14 19 1 0 0 0 0 15 21 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 27 1 0 0 0 0 17 40 1 0 0 0 0 18 32 1 0 0 0 0 18 33 2 0 0 0 0 19 22 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 1 0 0 0 24 25 1 0 0 0 0 24 42 1 6 0 0 0 25 30 1 0 0 0 0 25 43 1 6 0 0 0 26 31 1 0 0 0 0 26 35 2 0 0 0 0 27 31 1 6 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 37 2 0 0 0 0 29 38 2 0 0 0 0 29 44 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 1 0 0 0 31 32 1 6 0 0 0 31 39 1 0 0 0 0 32 45 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10009567
ChEMBL	CHEMBL1957887
ZINC

Physicochemical Properties

Molecular Weight:	660.21
ALogP:	-2.8103
MLogP:	3.33
XLogP:	-0.514
# Rotatable Bonds:	20
Polar Surface Area:	202.81
# H-Bond Aceptor:	13
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	47

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