NPASS Natural Product

Natural Product: NPC259834

Natural Product ID:	NPC259834
Common Name:	Phellamurin
IUPAC Name:	(2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Synonyms:	Phellamurin
Molecular Formula:	C26H30O11
Standard InCHIKey:	GRDZTDZJQRPNCN-YIANMRPHSA-N
Standard InCHI:	InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
Canonical SMILES:	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CC=C(C)C)O[C@@H]([C@H](C3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)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
NPO29708	Phellodendri amurensis cortex	NA	NA	NA				TCMSP*
NPO6212	Myrrha	Species	Coccinellidae	Eukaryota				TCMSP*

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Biological Activity

Activity Type	# Activity
Others	3

Activity Type	# Activity
Individual Protein	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Inhibition	=	34.6	%	14510598
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0	%	3379415
NPT2	Others	Unspecified		Activity	=	62	%	15679332

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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 NPC259834 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	306
0.1-0.2	1135
0.2-0.3	2327
0.3-0.4	5415
0.4-0.5	6791
0.5-0.6	3852
0.6-0.7	3656
0.7-0.8	4080
0.8-0.85	1801
0.85-0.9	995
0.9-0.95	482
0.95-1	49

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Similarity Score	Similarity Level	Natural Product ID
0.9286	High Similarity	NPC474023
0.9286	High Similarity	NPC328740
0.9286	High Similarity	NPC474021
0.9286	High Similarity	NPC289774
0.9286	High Similarity	NPC209846

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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 NPC259834 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	308
0.1-0.2	857
0.2-0.3	1581
0.3-0.4	2588
0.4-0.5	2015
0.5-0.6	1176
0.6-0.7	430
0.7-0.8	147
0.8-0.85	33
0.85-0.9	16
0.9-0.95	9
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7018	Intermediate Similarity	NPD4662	Approved
0.7029	Intermediate Similarity	NPD6844	Discontinued
0.7041	Intermediate Similarity	NPD3887	Approved
0.7041	Intermediate Similarity	NPD2354	Approved
0.7044	Intermediate Similarity	NPD2797	Approved

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Structure

CID259834 OpenBabel06191716062D 37 40 0 0 1 0 0 0 0 0999 V2000 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 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 -3.4641 -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 -0.5000 0.0000 C 0 0 2 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 2 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 -0.0000 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 C 0 0 2 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 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 35 1 0 0 0 0 17 10 1 6 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 30 1 1 0 0 0 20 22 1 0 0 0 0 20 31 2 0 0 0 0 21 23 1 0 0 0 0 21 32 1 6 0 0 0 22 24 1 0 0 0 0 22 33 1 6 0 0 0 23 26 1 0 0 0 0 23 34 1 1 0 0 0 24 12 1 1 0 0 0 24 37 1 0 0 0 0 25 37 1 0 0 0 0 26 35 1 6 0 0 0 26 36 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	193876
ChEMBL	CHEMBL516116
ZINC

Physicochemical Properties

Molecular Weight:	518.18
ALogP:	-2.3361
MLogP:	3.11
XLogP:	0.924
# Rotatable Bonds:	15
Polar Surface Area:	186.37
# H-Bond Aceptor:	7
# H-Bond Donor:	7
# Rings:	4
# Heavy Atoms:	37

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