NPASS Natural Product

Natural Product: NPC475738

Natural Product ID:	NPC475738
Common Name:	(8R,7's,8'r*)-5,5'-Dimethoxy-7-Oxolariciresinol 9'-O-Beta-D-Xylopyranoside
IUPAC Name:	(4-hydroxy-3,5-dimethoxyphenyl)-[(3S,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxolan-3-yl]methanone
Synonyms:
Molecular Formula:	C27H34O13
Standard InCHIKey:	BYUHEXFWFLDLFX-XYFYXYIHSA-N
Standard InCHI:	InChI=1S/C27H34O13/c1-34-17-5-12(6-18(35-2)23(17)31)21(29)14-9-38-26(13-7-19(36-3)24(32)20(8-13)37-4)15(14)10-39-27-25(33)22(30)16(28)11-40-27/h5-8,14-16,22,25-28,30-33H,9-11H2,1-4H3/t14-,15+,16-,22+,25-,26-,27-/m1/s1
Canonical SMILES:	COc1cc(cc(c1O)OC)[C@H]1OC[C@H]([C@@H]1CO[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)c1cc(OC)c(c(c1)OC)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
NPO33006	neoalsomitra integrifoliola	Species	Cucurbitaceae	Eukaryota				PMID[18396904]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	3.89	%	11495582

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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 NPC475738 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	296
0.1-0.2	1053
0.2-0.3	2179
0.3-0.4	4678
0.4-0.5	6930
0.5-0.6	4421
0.6-0.7	3331
0.7-0.8	5152
0.8-0.85	1941
0.85-0.9	843
0.9-0.95	65
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8834	High Similarity	NPC182045
0.8834	High Similarity	NPC162668
0.8841	High Similarity	NPC18100
0.8841	High Similarity	NPC475865
0.8841	High Similarity	NPC124038

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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 NPC475738 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	801
0.2-0.3	1637
0.3-0.4	2602
0.4-0.5	2085
0.5-0.6	1103
0.6-0.7	453
0.7-0.8	144
0.8-0.85	29
0.85-0.9	9
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6901	Remote Similarity	NPD4109	Clinical (unspecified phase)
0.6905	Remote Similarity	NPD7033	Discontinued
0.6919	Remote Similarity	NPD643	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD2346	Discontinued
0.6927	Remote Similarity	NPD5019	Clinical (unspecified phase)

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Structure

NPC475738 OpenBabel07101719252D 40 43 0 0 1 0 0 0 0 0999 V2000 2.7788 0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9434 -0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 -4.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5531 -2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 -2.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -3.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -4.9037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2784 -2.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -3.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 -3.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 -4.0377 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0705 -3.2946 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1590 1.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9598 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 -2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -3.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 -3.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 0.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9543 -1.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4412 -2.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -0.3601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1569 -3.7013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3669 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -4.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -0.2790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 -1.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 -1.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.4880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5366 -1.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 -3.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -4.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 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 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 20 2 0 0 0 0 9 14 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 11 16 1 0 0 0 0 11 40 1 0 0 0 0 12 21 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 6 0 0 0 15 10 1 1 0 0 0 15 26 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 1 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 23 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 29 2 0 0 0 0 22 25 1 0 0 0 0 22 30 1 6 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 1 0 0 0 26 13 1 6 0 0 0 26 38 1 0 0 0 0 27 39 1 6 0 0 0 27 40 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	24878844
ChEMBL	CHEMBL513484
ZINC

Physicochemical Properties

Molecular Weight:	566.20
ALogP:	-3.7202
MLogP:	3
XLogP:	-1.134
# Rotatable Bonds:	19
Polar Surface Area:	182.83
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	40

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