NPASS Natural Product

Natural Product: NPC197037

Natural Product ID:	NPC197037
Common Name:	n.a.
IUPAC Name:
Synonyms:	7-epi-10-oxo-10-DAB
Molecular Formula:	C29H34O10
Standard InCHIKey:	UEDMLPVUDFCAQM-IWVNULRZSA-N
Standard InCHI:	InChI=1S/C29H34O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,22,24,31-32,36H,11-13H2,1-5H3/t17-,18+,19+,22-,24-,27+,28-,29+/m0/s1
Canonical SMILES:	CC(=O)O[C@@]12CO[C@@H]1C[C@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(=C(C2(C)C)C(=O)C1=O)C)C)O
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
NPO23229	Curvularia lunata	Species	Pleosporaceae	Eukaryota				PMID[20527910]
NPO32766	luteibacter sp.	Species	Rhodanobacteraceae	Bacteria				PMID[18001087]

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Biological Activity

Activity Type	# Activity
IC50	7
Others	1

Activity Type	# Activity
Cell Line	7
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	4890	nM	12502361
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	<	10000	nM	20102168
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	<	10000	nM	11473426
NPT2	Others	Unspecified		ID50	>	100	nM	15104485
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	60000	nM	23910596
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	60000	nM	15497961
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	1380	nM	Open TG-GATES in vivo data: Organ Weight
NPT81	Cell Line	A549	Homo sapiens	IC50	<	10000	nM	Open TG-GATES in vivo data: Organ Weight

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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 NPC197037 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	240
0.1-0.2	854
0.2-0.3	1792
0.3-0.4	3154
0.4-0.5	5677
0.5-0.6	7761
0.6-0.7	8010
0.7-0.8	3026
0.8-0.85	192
0.85-0.9	148
0.9-0.95	24
0.95-1	11

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Similarity Score	Similarity Level	Natural Product ID
0.8411	Intermediate Similarity	NPC312393
0.8411	Intermediate Similarity	NPC473602
0.8418	Intermediate Similarity	NPC477190
0.8418	Intermediate Similarity	NPC43304
0.8418	Intermediate Similarity	NPC477188

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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 NPC197037 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	262
0.1-0.2	735
0.2-0.3	1534
0.3-0.4	2640
0.4-0.5	2276
0.5-0.6	1232
0.6-0.7	424
0.7-0.8	50
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6554	Remote Similarity	NPD6858	Approved
0.6554	Remote Similarity	NPD7199	Phase 2
0.6554	Remote Similarity	NPD7094	Approved
0.6562	Remote Similarity	NPD6663	Approved
0.6564	Remote Similarity	NPD3748	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC197037 OpenBabel07101718332D 39 43 0 0 1 0 0 0 0 0999 V2000 -2.9930 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3983 3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 3.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2067 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0055 2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6633 2.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4611 3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 2.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 3.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 2.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2323 2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.9504 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5489 -0.8943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.8943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6284 1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 0.4471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4127 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 1.3109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3457 2.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8539 2.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5489 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9901 2.0854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5703 3.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 0.0638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 -1.3414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -0.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8013 3.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 -0.8943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 1.7778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2315 0.8638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 16 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 29 1 0 0 0 0 13 28 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 20 2 0 0 0 0 15 30 2 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 17 31 1 6 0 0 0 18 27 1 1 0 0 0 18 32 1 0 0 0 0 19 28 1 6 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 33 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 6 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 34 2 0 0 0 0 24 29 1 1 0 0 0 24 38 1 0 0 0 0 25 35 2 0 0 0 0 25 38 1 0 0 0 0 26 29 1 0 0 0 0 27 5 1 6 0 0 0 28 39 1 1 0 0 0 29 36 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	5316369
ChEMBL	CHEMBL250045
ZINC

Physicochemical Properties

Molecular Weight:	542.22
ALogP:	-1.1564
MLogP:	3.55
XLogP:	1.205
# Rotatable Bonds:	13
Polar Surface Area:	156.66
# H-Bond Aceptor:	10
# H-Bond Donor:	3
# Rings:	5
# Heavy Atoms:	39

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