NPASS Natural Product

Natural Product: NPC163332

Natural Product ID:	NPC163332
Common Name:	(7R,8R)-Threo-4,7,9,3',9'-Pentahydroxy-3-Methoxy-8-O-4'-Neolignan
IUPAC Name:	(1R,2R)-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
Synonyms:
Molecular Formula:	C19H24O7
Standard InCHIKey:	KMYQEVOSRSCASE-RTBURBONSA-N
Standard InCHI:	InChI=1S/C19H24O7/c1-25-17-10-13(5-6-14(17)22)19(24)18(11-21)26-16-7-4-12(3-2-8-20)9-15(16)23/h4-7,9-10,18-24H,2-3,8,11H2,1H3/t18-,19-/m1/s1
Canonical SMILES:	OCCCc1ccc(c(c1)O)O[C@@H]([C@@H](c1ccc(c(c1)OC)O)O)CO
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO11747	Ocimum tenuiflorum	Species	Lamiaceae	Eukaryota	UNPD*
NPO1242	Balanops australiana	Species	Balanopaceae	Eukaryota	UNPD*
NPO1390	Melolontha melolontha	Species	Scarabaeidae	Eukaryota	UNPD*
NPO14054	Penicillium janczewskii	Species	Aspergillaceae	Eukaryota	UNPD*
NPO1489	Pseudoplexaura flagellosa	Species	Plexauridae	Eukaryota	UNPD*
NPO15487	Gymnopus confluens	Species	Omphalotaceae	Eukaryota	UNPD*
NPO17593	Pinus sylvestris	Species	Pinaceae	Eukaryota	UNPD*
NPO18993	Araiostegiella perdurans	Species	Davalliaceae	Eukaryota	UNPD*
NPO2250	Hylocomium splendens	Species	Hylocomiaceae	Eukaryota	UNPD*
NPO2408	Millettia laurentii	Species	Fabaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	Inhibition	=	-30.7	%	24018191

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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 NPC163332 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	248
0.1-0.2	1043
0.2-0.3	2456
0.3-0.4	6721
0.4-0.5	6721
0.5-0.6	2519
0.6-0.7	5101
0.7-0.8	4418
0.8-0.85	961
0.85-0.9	460
0.9-0.95	197
0.95-1	44

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Similarity Score	Similarity Level	Natural Product ID
0.9055	High Similarity	NPC270849
0.9055	High Similarity	NPC26653
0.9055	High Similarity	NPC212015
0.9062	High Similarity	NPC248307
0.9062	High Similarity	NPC65942

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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 NPC163332 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	246
0.1-0.2	839
0.2-0.3	1580
0.3-0.4	2608
0.4-0.5	1838
0.5-0.6	1037
0.6-0.7	727
0.7-0.8	265
0.8-0.85	15
0.85-0.9	5
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7172	Intermediate Similarity	NPD2156	Approved
0.7172	Intermediate Similarity	NPD2154	Approved
0.7172	Intermediate Similarity	NPD2155	Approved
0.7174	Intermediate Similarity	NPD6696	Suspended
0.7174	Intermediate Similarity	NPD2922	Phase 1

Showing 1 to 5 of 200 entries

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Structure

CID163332 OpenBabel06191715532D 26 27 0 0 1 0 0 0 0 0999 V2000 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 0.0000 -1.0000 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 1.7321 -0.0000 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 -1.0000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 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 0.0000 -0.0000 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 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 26 1 0 0 0 0 17 25 1 0 0 0 0 18 11 1 6 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	11793120
ChEMBL	CHEMBL2442724
ZINC

Physicochemical Properties

Molecular Weight:	364.15
ALogP:	-2.8106
MLogP:	2.78
XLogP:	0.609
# Rotatable Bonds:	15
Polar Surface Area:	119.61
# H-Bond Aceptor:	3
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	26

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