NPASS Natural Product

Natural Product: NPC5674

Natural Product ID:	NPC5674
Common Name:	19,20-Dehydroedulisone A
IUPAC Name:	methyl (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[(2R)-2-(3-methylbut-2-enoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylate
Synonyms:
Molecular Formula:	C37H38N2O10
Standard InCHIKey:	LBTBAFBRJMLHSK-RJOONWIBSA-N
Standard InCHI:	InChI=1S/C37H38N2O10/c1-21(2)18-28(40)38-27-12-9-17-39(27)35(42)30-31(22-10-7-6-8-11-22)37(36(43)46-5,23-13-15-24(44-3)16-14-23)49-25-19-26-33(48-20-47-26)34(45-4)29(25)32(30)41/h6-8,10-11,13-16,18-19,27,30-31H,9,12,17,20H2,1-5H3,(H,38,40)/t27-,30-,31-,37+/m1/s1
Canonical SMILES:	COc1ccc(cc1)[C@@]1(Oc2cc3OCOc3c(c2C(=O)[C@@H]([C@H]1c1ccccc1)C(=O)N1CCC[C@@H]1N=C(C=C(C)C)O)OC)C(=O)OC
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
NPO3902	Aglaia edulis	Species	Meliaceae	Eukaryota				PMID[17190457]

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Biological Activity

Activity Type	# Activity
ED50	4

Activity Type	# Activity
Cell Line	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	5	ug/ml	8021914
NPT737	Cell Line	HUVEC	Homo sapiens	ED50	>	5	ug/ml	20106559
NPT83	Cell Line	MCF7	Homo sapiens	ED50	>	5	ug/ml	20450206
NPT858	Cell Line	LNCaP	Homo sapiens	ED50	>	5	ug/ml	20450206

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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 NPC5674 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	294
0.1-0.2	1343
0.2-0.3	3779
0.3-0.4	8150
0.4-0.5	4773
0.5-0.6	6422
0.6-0.7	5805
0.7-0.8	316
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7053	Intermediate Similarity	NPC162668
0.7056	Intermediate Similarity	NPC217520
0.7056	Intermediate Similarity	NPC476619
0.7056	Intermediate Similarity	NPC168584
0.7056	Intermediate Similarity	NPC139571

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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 NPC5674 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	194
0.1-0.2	663
0.2-0.3	1244
0.3-0.4	2579
0.4-0.5	2674
0.5-0.6	1381
0.6-0.7	416
0.7-0.8	10
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
0.6379	Remote Similarity	NPD2972	Approved
0.6379	Remote Similarity	NPD3533	Approved
0.6387	Remote Similarity	NPD4377	Discontinued
0.639	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD6844	Discontinued

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Structure

NPC5674 OpenBabel07101719252D 49 54 0 0 1 0 0 0 0 0999 V2000 3.8952 6.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 7.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -4.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 3.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 4.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 1.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0765 5.0706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9467 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0879 -2.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 3.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 6.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -2.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 0.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6782 4.3388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0476 5.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7407 1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 1.9179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3347 1.0644 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 2.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -1.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 0.2108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6239 4.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 3.5405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 5.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 3.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 2.5174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -2.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4884 -3.5363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 2.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 -0.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 0.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 23 2 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 39 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 31 1 0 0 0 0 23 37 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 33 2 0 0 0 0 26 47 1 0 0 0 0 27 38 1 6 0 0 0 27 39 1 0 0 0 0 28 38 2 3 0 0 0 28 40 1 0 0 0 0 29 32 1 0 0 0 0 29 34 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 6 0 0 0 31 37 1 1 0 0 0 32 41 2 0 0 0 0 33 34 1 0 0 0 0 33 48 1 0 0 0 0 34 45 1 0 0 0 0 35 39 1 0 0 0 0 35 42 2 0 0 0 0 36 43 2 0 0 0 0 36 46 1 0 0 0 0 37 36 1 1 0 0 0 37 49 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	16099506
ChEMBL	CHEMBL450430
ZINC

Physicochemical Properties

Molecular Weight:	670.25
ALogP:	-1.6277
MLogP:	4.21
XLogP:	5.591
# Rotatable Bonds:	16
Polar Surface Area:	142.42
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	49

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