NPASS Natural Product

Natural Product: NPC100049

Natural Product ID:	NPC100049
Common Name:	7,7''-Di-O-Methylamentoflavone
IUPAC Name:	5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Synonyms:
Molecular Formula:	C32H22O10
Standard InCHIKey:	SVIMIMQAVRQGEK-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C32H22O10/c1-39-18-10-21(35)30-22(36)12-26(41-28(30)11-18)16-5-8-20(34)19(9-16)29-27(40-2)14-24(38)31-23(37)13-25(42-32(29)31)15-3-6-17(33)7-4-15/h3-14,33-35,38H,1-2H3
Canonical SMILES:	COc1cc(O)c2c(c1c1cc(ccc1O)c1cc(=O)c3c(o1)cc(cc3O)OC)oc(cc2=O)c1ccc(cc1)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
NPO17417	Selaginella doederleinii hieron	Species	Selaginellaceae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	52.6	%	26004578
NPT740	Individual Protein	Beta-secretase 1	Homo sapiens	IC50	=	6250	nM	20598535

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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 NPC100049 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	312
0.1-0.2	1292
0.2-0.3	2306
0.3-0.4	6421
0.4-0.5	7005
0.5-0.6	2669
0.6-0.7	4503
0.7-0.8	3605
0.8-0.85	1747
0.85-0.9	846
0.9-0.95	155
0.95-1	28

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Similarity Score	Similarity Level	Natural Product ID
0.898	High Similarity	NPC243528
0.8981	High Similarity	NPC472052
0.8981	High Similarity	NPC472060
0.8981	High Similarity	NPC184326
0.8981	High Similarity	NPC292863

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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 NPC100049 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	332
0.1-0.2	936
0.2-0.3	1411
0.3-0.4	2585
0.4-0.5	2079
0.5-0.6	1203
0.6-0.7	428
0.7-0.8	145
0.8-0.85	29
0.85-0.9	8
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6968	Remote Similarity	NPD6534	Approved
0.6968	Remote Similarity	NPD6535	Approved
0.6968	Remote Similarity	NPD4749	Approved
0.6971	Remote Similarity	NPD6234	Discontinued
0.6977	Remote Similarity	NPD37	Approved

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Structure

CID100049 OpenBabel06191715442D 42 47 0 0 0 0 0 0 0 0999 V2000 6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 39 1 0 0 0 0 2 40 1 0 0 0 0 3 6 1 0 0 0 0 3 15 2 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 8 2 0 0 0 0 5 16 1 0 0 0 0 6 17 2 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 11 28 2 0 0 0 0 12 22 1 0 0 0 0 12 26 2 0 0 0 0 13 23 1 0 0 0 0 13 25 2 0 0 0 0 14 24 2 0 0 0 0 14 27 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 33 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 34 1 0 0 0 0 21 30 2 0 0 0 0 21 35 1 0 0 0 0 22 30 1 0 0 0 0 22 36 2 0 0 0 0 23 31 1 0 0 0 0 23 37 2 0 0 0 0 24 31 1 0 0 0 0 24 38 1 0 0 0 0 25 42 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 40 1 0 0 0 0 28 30 1 0 0 0 0 28 41 1 0 0 0 0 29 32 1 0 0 0 0 31 32 2 0 0 0 0 32 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	13871759
ChEMBL	CHEMBL1208793
ZINC

Physicochemical Properties

Molecular Weight:	566.12
ALogP:	-2.952
MLogP:	3.88
XLogP:	3.34
# Rotatable Bonds:	11
Polar Surface Area:	151.98
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	6
# Heavy Atoms:	42

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