NPASS Natural Product

Natural Product: NPC107739

Natural Product ID:	NPC107739
Common Name:	Methyl 8B-O-Methyl-4'-Demethoxy-3',4'-Methylenedioxyrocaglate
IUPAC Name:	methyl (1R,2R,3S,3aR,8bS)-3a-(1,3-benzodioxol-5-yl)-1-hydroxy-6,8,8b-trimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
Synonyms:
Molecular Formula:	C29H28O9
Standard InCHIKey:	LRAANIDQMLMHFL-IDAMAFBJSA-N
Standard InCHI:	InChI=1S/C29H28O9/c1-32-18-13-21(33-2)25-22(14-18)38-28(17-10-11-19-20(12-17)37-15-36-19)24(16-8-6-5-7-9-16)23(27(31)34-3)26(30)29(25,28)35-4/h5-14,23-24,26,30H,15H2,1-4H3/t23-,24-,26-,28+,29+/m1/s1
Canonical SMILES:	COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2([C@]([C@@H]1O)(OC)c1c(O2)cc(cc1OC)OC)c1ccc2c(c1)OCO2
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
NPO4720	Aglaia perviridis	Species	Meliaceae	Eukaryota	leaves, twigs, and fruits	Nui Chua National Park (11� 43' N; 109� 08' E; 730 m alt.), Ninh Thuan Province, Vietnam	2010-JAN	PMID[23301897]

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Biological Activity

Activity Type	# Activity
ED50	3

Activity Type	# Activity
Cell Line	1
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	4.7	nM	25237727
NPT2	Others	Unspecified		ED50	>	50	nM	20934342
NPT721	Individual Protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	ED50	>	20	nM	17958396

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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 NPC107739 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	308
0.1-0.2	1152
0.2-0.3	2370
0.3-0.4	4831
0.4-0.5	7172
0.5-0.6	4685
0.6-0.7	4427
0.7-0.8	5539
0.8-0.85	362
0.85-0.9	28
0.9-0.95	11
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.814	Intermediate Similarity	NPC179914
0.814	Intermediate Similarity	NPC24339
0.814	Intermediate Similarity	NPC166456
0.814	Intermediate Similarity	NPC94220
0.814	Intermediate Similarity	NPC98083

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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 NPC107739 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	315
0.1-0.2	845
0.2-0.3	1809
0.3-0.4	2624
0.4-0.5	2007
0.5-0.6	998
0.6-0.7	450
0.7-0.8	102
0.8-0.85	6
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6631	Remote Similarity	NPD6971	Discontinued
0.6634	Remote Similarity	NPD2974	Approved
0.6634	Remote Similarity	NPD8090	Clinical (unspecified phase)
0.6634	Remote Similarity	NPD2975	Approved
0.6634	Remote Similarity	NPD2973	Approved

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Structure

NPC107739 OpenBabel07101718312D 38 43 0 0 1 0 0 0 0 0999 V2000 4.3148 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -3.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2996 -4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -4.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 0.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 -0.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 0.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -3.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2266 -2.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6221 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6475 -2.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -2.0699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5039 -1.0926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9294 -1.2793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -2.3719 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2945 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 -0.7906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.5813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2724 -3.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -2.2468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4685 0.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 -2.7452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 -3.6162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 -2.3719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 -3.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8764 -1.8686 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 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 1 0 0 0 0 17 28 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 33 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 6 0 0 0 24 28 1 1 0 0 0 25 29 1 0 0 0 0 26 29 1 6 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 6 0 0 0 28 38 1 0 0 0 0 29 35 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	71658233
ChEMBL	CHEMBL2332222
ZINC

Physicochemical Properties

Molecular Weight:	520.17
ALogP:	-1.9571
MLogP:	3.66
XLogP:	4.969
# Rotatable Bonds:	12
Polar Surface Area:	101.91
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	6
# Heavy Atoms:	38

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