NPASS Natural Product

Natural Product: NPC101207

Natural Product ID:	NPC101207
Common Name:	Chaxamycin B
IUPAC Name:
Synonyms:	Chaxamycin B
Molecular Formula:	C35H45NO9
Standard InCHIKey:	YIELQFCSZNNHLS-AIGVRGBASA-N
Standard InCHI:	InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1
Canonical SMILES:	OC1=NC2=C(C)C(=O)c3c(C2=O)cc(c(c3C(=O)/C(=C/[C@H](C)[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C1)C)O)C)O)C)O)C)O)/C)O)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	=	45	%	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 NPC101207 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	190
0.1-0.2	912
0.2-0.3	2043
0.3-0.4	5800
0.4-0.5	7815
0.5-0.6	7468
0.6-0.7	5980
0.7-0.8	674
0.8-0.85	1
0.85-0.9	2
0.9-0.95	2
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7317	Intermediate Similarity	NPC306835
0.7317	Intermediate Similarity	NPC471602
0.7317	Intermediate Similarity	NPC256463
0.7317	Intermediate Similarity	NPC216312
0.7317	Intermediate Similarity	NPC143438

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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 NPC101207 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	154
0.1-0.2	682
0.2-0.3	978
0.3-0.4	2153
0.4-0.5	3045
0.5-0.6	1742
0.6-0.7	375
0.7-0.8	32
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
0.6279	Remote Similarity	NPD3553	Approved
0.6279	Remote Similarity	NPD3554	Approved
0.6279	Remote Similarity	NPD3555	Approved
0.6281	Remote Similarity	NPD4363	Phase 3
0.6281	Remote Similarity	NPD4360	Phase 2

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Structure

CID101207 OpenBabel06191715442D 45 47 0 0 1 0 0 0 0 0999 V2000 -2.9397 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 4.8324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 3.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 4.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 5.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 2.5391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6730 4.0391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3862 3.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5908 4.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5706 4.3344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6730 0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5706 0.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 1.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7954 3.1097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1614 4.3344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5391 2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0823 4.0391 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 4.4873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6685 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 0.1529 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 -0.9533 -0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 3.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 5.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5305 2.6696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 4.8324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1305 5.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 2.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 -0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 12 24 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 1 1 6 0 0 0 15 28 1 0 0 0 0 16 2 1 1 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 27 2 0 0 0 0 19 34 1 0 0 0 0 20 6 1 1 0 0 0 20 28 1 0 0 0 0 20 32 1 0 0 0 0 21 7 1 6 0 0 0 21 29 1 0 0 0 0 21 33 1 0 0 0 0 22 8 1 1 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 36 2 3 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 0 0 0 0 26 31 2 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 28 38 1 6 0 0 0 29 39 1 1 0 0 0 30 40 2 0 0 0 0 31 41 1 0 0 0 0 32 42 1 1 0 0 0 33 43 1 6 0 0 0 34 44 2 0 0 0 0 35 45 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53344651
ChEMBL	CHEMBL1814385
ZINC

Physicochemical Properties

Molecular Weight:	623.31
ALogP:	0.1434
MLogP:	4.21
XLogP:	1.435
# Rotatable Bonds:	14
Polar Surface Area:	184.95
# H-Bond Aceptor:	9
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	45

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