NPASS Natural Product

Natural Product: NPC147217

Natural Product ID:	NPC147217
Common Name:	n.a.
IUPAC Name:
Synonyms:	8-Benzoyloxymutangin
Molecular Formula:	C42H44O13
Standard InCHIKey:	BFFBXPBHYOLSOD-LTAVTJKKSA-N
Standard InCHI:	InChI=1S/C42H44O13/c1-24-22-31(50-25(2)43)34(51-26(3)44)41(23-49-37(46)28-16-10-7-11-17-28)36(54-39(48)30-20-14-9-15-21-30)33(53-38(47)29-18-12-8-13-19-29)32-35(52-27(4)45)42(24,41)55-40(32,5)6/h7-21,24,31-36H,22-23H2,1-6H3/t24-,31+,32-,33+,34+,35-,36+,41+,42-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H](C)[C@@]23[C@]([C@H]1OC(=O)C)(COC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H]([C@H]([C@H]3OC(=O)C)C(O2)(C)C)OC(=O)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10464	Epipedobates anthonyi	Species	Dendrobatidae	Eukaryota	UNPD*
NPO14938	Cybister lateralimarginalis	Species	Dytiscidae	Eukaryota	UNPD*
NPO17102	Ocypus olens	Species	Staphylinidae	Eukaryota	UNPD*
NPO19561	Garcinia conrauana	Species	Clusiaceae	Eukaryota	UNPD*
NPO20787	Achyranthes aspera	Species	Amaranthaceae	Eukaryota	UNPD*
NPO21341	Morus macroura	Species	Moraceae	Eukaryota	UNPD*
NPO21610	Laurencia rigida	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO21776	Sesbania grandiflora	Species	Fabaceae	Eukaryota	UNPD*
NPO22212	Rhizophora mangle	Species	Rhizophoraceae	Eukaryota	UNPD*
NPO22272	Raphanus raphanistrum	Species	Brassicaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
MIC	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
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	79300	nM	18471021

Showing 1 to 1 of 1 entries

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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 NPC147217 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	256
0.1-0.2	992
0.2-0.3	1641
0.3-0.4	3309
0.4-0.5	6314
0.5-0.6	8078
0.6-0.7	8802
0.7-0.8	1129
0.8-0.85	182
0.85-0.9	79
0.9-0.95	72
0.95-1	35

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Similarity Score	Similarity Level	Natural Product ID
0.8451	Intermediate Similarity	NPC472372
0.8456	Intermediate Similarity	NPC96308
0.8467	Intermediate Similarity	NPC470753
0.8467	Intermediate Similarity	NPC473220
0.8467	Intermediate Similarity	NPC472658

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 NPC147217 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	810
0.2-0.3	1251
0.3-0.4	2615
0.4-0.5	2478
0.5-0.6	1334
0.6-0.7	372
0.7-0.8	45
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
0.6407	Remote Similarity	NPD920	Approved
0.641	Remote Similarity	NPD7095	Approved
0.6412	Remote Similarity	NPD1934	Approved
0.6416	Remote Similarity	NPD919	Approved
0.6424	Remote Similarity	NPD1281	Approved

Showing 1 to 5 of 200 entries

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Structure

CID147217 OpenBabel06191715522D 55 60 0 0 1 0 0 0 0 0999 V2000 -4.7310 -4.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 -4.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3605 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6158 -2.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8605 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0977 3.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5794 -0.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 1.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 3.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 3.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 2.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2713 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9239 2.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 -4.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1549 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -3.8601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3191 -4.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 -3.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3251 -1.0729 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4133 -0.7916 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6418 -2.5618 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4738 -1.8192 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6249 -1.3291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9303 -0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0975 0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 1.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 -1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 -2.2807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2530 -2.9298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0096 -5.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -3.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 0.4869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9238 0.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 1.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 -1.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 -3.7695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9513 -1.9208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 -1.5807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2712 0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 -0.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -2.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 40 1 0 0 0 0 6 40 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 16 28 2 0 0 0 0 17 28 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 2 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 23 41 1 0 0 0 0 23 49 1 0 0 0 0 24 42 1 1 0 0 0 25 43 2 0 0 0 0 25 50 1 0 0 0 0 26 44 2 0 0 0 0 26 51 1 0 0 0 0 27 45 2 0 0 0 0 27 52 1 0 0 0 0 28 37 1 0 0 0 0 29 38 1 0 0 0 0 30 39 1 0 0 0 0 31 34 1 0 0 0 0 31 50 1 1 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 6 0 0 0 33 36 1 0 0 0 0 33 53 1 6 0 0 0 34 41 1 1 0 0 0 34 51 1 0 0 0 0 35 42 1 1 0 0 0 35 52 1 0 0 0 0 36 41 1 6 0 0 0 36 54 1 0 0 0 0 37 46 2 0 0 0 0 37 49 1 0 0 0 0 38 47 2 0 0 0 0 38 53 1 0 0 0 0 39 48 2 0 0 0 0 39 54 1 0 0 0 0 40 55 1 0 0 0 0 41 42 1 1 0 0 0 42 55 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	24898243
ChEMBL	CHEMBL509087
ZINC

Physicochemical Properties

Molecular Weight:	756.28
ALogP:	-0.8891
MLogP:	4.65
XLogP:	10.356
# Rotatable Bonds:	22
Polar Surface Area:	167.03
# H-Bond Aceptor:	13
# H-Bond Donor:	0
# Rings:	6
# Heavy Atoms:	55

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