NPASS Natural Product

Natural Product: NPC54661

Natural Product ID:	NPC54661
Common Name:	Chaxamycin C
IUPAC Name:
Synonyms:	Chaxamycin C
Molecular Formula:	C35H45NO11
Standard InCHIKey:	DKNKXGMUDKSFMM-RRFXWELOSA-N
Standard InCHI:	InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1
Canonical SMILES:	OC[C@H]1/C=C(C)/C(=O)c2c3C(=O)C(=C(C(=O)c3c(c(c2O)C)O)N=C(O)/C=CC=C[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0001287 ;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO31293	Streptomyces sp. c34	Species	Streptomycetaceae	Bacteria				PMID[21553813]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT918	Individual Protein	Heat shock protein HSP 90-alpha	Homo sapiens	Inhibition	=	41	%	21553813

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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 NPC54661 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	205
0.1-0.2	937
0.2-0.3	2251
0.3-0.4	6238
0.4-0.5	7907
0.5-0.6	7445
0.6-0.7	5357
0.7-0.8	542
0.8-0.85	1
0.85-0.9	3
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7238	Intermediate Similarity	NPC472058
0.7238	Intermediate Similarity	NPC324522
0.7239	Intermediate Similarity	NPC114183
0.7239	Intermediate Similarity	NPC53896
0.7239	Intermediate Similarity	NPC52407

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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 NPC54661 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	161
0.1-0.2	685
0.2-0.3	1110
0.3-0.4	2462
0.4-0.5	3074
0.5-0.6	1398
0.6-0.7	250
0.7-0.8	21
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6173	Remote Similarity	NPD7808	Phase 3
0.6176	Remote Similarity	NPD4975	Approved
0.6176	Remote Similarity	NPD4974	Approved
0.618	Remote Similarity	NPD7421	Clinical (unspecified phase)
0.6181	Remote Similarity	NPD1898	Discontinued

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Structure

CID54661 OpenBabel06191715392D 47 49 0 0 1 0 0 0 0 0999 V2000 3.4433 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -5.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -2.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 -3.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 -3.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8732 0.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 -3.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8732 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -0.8732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2588 -1.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7547 -2.7547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8252 -2.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -3.2588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4034 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -2.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -0.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0642 -0.4034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4034 -3.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 -1.3773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0642 -2.3512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3512 -3.0642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1530 -1.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -2.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -2.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 -4.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 0.0835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 -3.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 -1.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9076 -2.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8382 -3.9076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -2.3512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -3.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 14 1 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 21 1 0 0 0 0 13 37 1 0 0 0 0 14 1 1 6 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 26 2 0 0 0 0 16 32 1 0 0 0 0 17 4 1 1 0 0 0 17 27 1 0 0 0 0 17 29 1 0 0 0 0 18 5 1 1 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 19 6 1 6 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 33 2 0 0 0 0 20 34 1 0 0 0 0 21 13 1 1 0 0 0 21 31 1 0 0 0 0 22 36 2 3 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 27 39 1 6 0 0 0 28 40 2 0 0 0 0 29 41 1 1 0 0 0 30 42 1 6 0 0 0 31 43 1 1 0 0 0 32 44 2 0 0 0 0 33 45 1 0 0 0 0 34 46 1 0 0 0 0 35 47 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53344652
ChEMBL	CHEMBL1814386
ZINC

Physicochemical Properties

Molecular Weight:	655.30
ALogP:	-1.2051
MLogP:	3.99
XLogP:	-0.231
# Rotatable Bonds:	16
Polar Surface Area:	225.41
# H-Bond Aceptor:	10
# H-Bond Donor:	8
# Rings:	2
# Heavy Atoms:	47

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