NPASS Natural Product

Natural Product: NPC473556

Natural Product ID:	NPC473556
Common Name:	(2R,6S)-2-(4-Hydroxyphenyl)-6-[2-(4-Hydroxyphenyl)Ethyl]Oxane-3,4-Diol
IUPAC Name:	(2R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxane-3,4-diol
Synonyms:
Molecular Formula:	C19H22O5
Standard InCHIKey:	RBJGEWFAPDFFEA-MKCYZYCBSA-N
Standard InCHI:	InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17?,18?,19+/m0/s1
Canonical SMILES:	Oc1ccc(cc1)CC[C@H]1CC(O)C([C@H](O1)c1ccc(cc1)O)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
NPO6836	Alpinia blepharocalyx	Species	Zingiberaceae	Eukaryota	Seeds			PMID[11325233]

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Biological Activity

Activity Type	# Activity
ED50	2

Activity Type	# Activity
Cell Line	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		ED50	=	49.4	nM	23092389
NPT453	Cell Line	HT-1080	Homo sapiens	ED50	=	83.7	nM	27492195

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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 NPC473556 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	208
0.1-0.2	872
0.2-0.3	1913
0.3-0.4	5413
0.4-0.5	8221
0.5-0.6	3288
0.6-0.7	6937
0.7-0.8	3497
0.8-0.85	456
0.85-0.9	73
0.9-0.95	7
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.832	Intermediate Similarity	NPC129570
0.832	Intermediate Similarity	NPC98631
0.832	Intermediate Similarity	NPC225307
0.832	Intermediate Similarity	NPC148982
0.832	Intermediate Similarity	NPC206615

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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 NPC473556 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	746
0.2-0.3	1193
0.3-0.4	2599
0.4-0.5	2269
0.5-0.6	1140
0.6-0.7	846
0.7-0.8	134
0.8-0.85	15
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
0.6867	Remote Similarity	NPD37	Approved
0.6871	Remote Similarity	NPD5403	Approved
0.688	Remote Similarity	NPD6124	Clinical (unspecified phase)
0.6884	Remote Similarity	NPD1240	Approved
0.6884	Remote Similarity	NPD3597	Clinical (unspecified phase)

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Structure

NPC473556 OpenBabel07101718312D 24 26 0 0 1 0 0 0 0 0999 V2000 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 -1.7321 1.0000 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 3.4641 0.0000 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 -2.5981 1.5000 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 0.8660 -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 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 4.3301 -0.5000 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 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 O 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 6 1 0 0 0 0 1 12 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 13 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 10 1 6 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 13 1 6 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44584769
ChEMBL	CHEMBL445534
ZINC

Physicochemical Properties

Molecular Weight:	330.15
ALogP:	-2.7105
MLogP:	3
XLogP:	2.878
# Rotatable Bonds:	8
Polar Surface Area:	90.15
# H-Bond Aceptor:	3
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	24

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