NPASS Natural Product

Natural Product: NPC43241

Natural Product ID:	NPC43241
Common Name:	Mutangin
IUPAC Name:
Synonyms:	Mutangin
Molecular Formula:	C35H40O11
Standard InCHIKey:	DRSUFQXLYTXQGX-HDWLWNEUSA-N
Standard InCHI:	InChI=1S/C35H40O11/c1-20-17-27(42-21(2)36)30(44-23(4)38)34(19-41-31(39)24-13-9-7-10-14-24)28(45-32(40)25-15-11-8-12-16-25)18-26-29(43-22(3)37)35(20,34)46-33(26,5)6/h7-16,20,26-30H,17-19H2,1-6H3/t20-,26-,27+,28+,29-,30+,34-,35-/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[C@H]([C@H]3OC(=O)C)C(O2)(C)C
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	=	51800	nM	17315960

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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 NPC43241 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	245
0.1-0.2	958
0.2-0.3	1570
0.3-0.4	3201
0.4-0.5	5861
0.5-0.6	7966
0.6-0.7	9317
0.7-0.8	1368
0.8-0.85	181
0.85-0.9	105
0.9-0.95	44
0.95-1	73

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Similarity Score	Similarity Level	Natural Product ID
0.86	High Similarity	NPC477623
0.8611	High Similarity	NPC20255
0.8611	High Similarity	NPC475552
0.8626	High Similarity	NPC311175
0.8626	High Similarity	NPC37641

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 NPC43241 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	784
0.2-0.3	1248
0.3-0.4	2552
0.4-0.5	2468
0.5-0.6	1355
0.6-0.7	451
0.7-0.8	56
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
0.6478	Remote Similarity	NPD6005	Phase 3
0.6488	Remote Similarity	NPD1465	Phase 2
0.6489	Remote Similarity	NPD6823	Phase 2
0.6494	Remote Similarity	NPD2313	Discontinued
0.6494	Remote Similarity	NPD6798	Discontinued

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Structure

CID43241 OpenBabel06191715372D 46 50 0 0 1 0 0 0 0 0999 V2000 5.8626 -2.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2623 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 -1.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -3.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -2.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 3.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 3.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 3.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 2.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -0.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 0.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 -1.3552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7957 1.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 -0.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.8979 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 2.2827 2.0715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -1.9812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3960 0.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0439 -0.3958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3301 -1.3236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4510 0.2817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8184 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 1.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2026 -2.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9784 -0.5367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4510 -1.3552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2623 1.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 2.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 1.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8626 1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 0.5073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -2.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 33 1 0 0 0 0 6 33 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 34 1 0 0 0 0 19 41 1 0 0 0 0 20 35 1 1 0 0 0 21 36 2 0 0 0 0 21 42 1 0 0 0 0 22 37 2 0 0 0 0 22 43 1 0 0 0 0 23 38 2 0 0 0 0 23 44 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 18 1 6 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 27 30 1 0 0 0 0 27 42 1 1 0 0 0 28 34 1 6 0 0 0 28 45 1 0 0 0 0 29 35 1 1 0 0 0 29 43 1 0 0 0 0 30 34 1 1 0 0 0 30 44 1 0 0 0 0 31 39 2 0 0 0 0 31 41 1 0 0 0 0 32 40 2 0 0 0 0 32 45 1 0 0 0 0 33 46 1 0 0 0 0 34 35 1 1 0 0 0 35 46 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44419602
ChEMBL	CHEMBL220589
ZINC

Physicochemical Properties

Molecular Weight:	636.26
ALogP:	-0.492
MLogP:	4.1
XLogP:	7.9
# Rotatable Bonds:	19
Polar Surface Area:	140.73
# H-Bond Aceptor:	11
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	46

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