NPASS Natural Product

Natural Product: NPC301123

Natural Product ID:	NPC301123
Common Name:	Gnaphaliin B
IUPAC Name:	3,5-dihydroxy-7,8-dimethoxy-2-phenylchromen-4-one
Synonyms:	Gnaphaliin B
Molecular Formula:	C17H14O6
Standard InCHIKey:	CILMBWBPHLLNEH-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3
Canonical SMILES:	COc1c(OC)cc(c2c1oc(c1ccccc1)c(c2=O)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	Reference
NPO12600	Trametes cinnabarina	Species	Coriolaceae	Eukaryota	UNPD*
NPO19577	Streptomyces albosporeus	Species	Streptomycetaceae	Bacteria	UNPD*
NPO20174	Limonium aureum	Species	Plumbaginaceae	Eukaryota	UNPD*
NPO22332	Primula imperialis	Species	Primulaceae	Eukaryota	UNPD*
NPO23127	Mussaenda shikokiana	Species	Rubiaceae	Eukaryota	UNPD*
NPO23285	Neocallitropsis pancheri	Species	Cupressaceae	Eukaryota	UNPD*
NPO23659	Rostellularia procumbens	NA	NA	NA	UNPD*
NPO24695	Campanula kolenatiana	Species	Campanulaceae	Eukaryota	UNPD*
NPO24948	Stevia lemmoni	Species	Asteraceae	Eukaryota	UNPD*
NPO8973	Orthosiphon grandiflorus	Species	Lamiaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	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		EC50	=	63.05	ug/ml	19505084

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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 NPC301123 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	318
0.1-0.2	1320
0.2-0.3	3081
0.3-0.4	7169
0.4-0.5	5470
0.5-0.6	2460
0.6-0.7	3662
0.7-0.8	4053
0.8-0.85	1658
0.85-0.9	1123
0.9-0.95	411
0.95-1	164

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Similarity Score	Similarity Level	Natural Product ID
0.94	High Similarity	NPC292214
0.9404	High Similarity	NPC235165
0.9404	High Similarity	NPC303255
0.9404	High Similarity	NPC255106
0.9404	High Similarity	NPC472916

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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 NPC301123 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	342
0.1-0.2	915
0.2-0.3	1695
0.3-0.4	2659
0.4-0.5	1792
0.5-0.6	1094
0.6-0.7	467
0.7-0.8	143
0.8-0.85	31
0.85-0.9	17
0.9-0.95	5
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6981	Remote Similarity	NPD4060	Phase 1
0.6981	Remote Similarity	NPD4307	Phase 2
0.6993	Remote Similarity	NPD2981	Phase 2
0.7	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD9545	Approved

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Structure

CID301123 OpenBabel06191716112D 23 25 0 0 0 0 0 0 0 0999 V2000 -4.3301 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 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 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 -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 -1.7321 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 -0.0000 2.0000 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 0.8660 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 -1.7321 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 1.7321 2.0000 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 -1.7321 -1.0000 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 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 16 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	5491798
ChEMBL	CHEMBL549907
ZINC

Physicochemical Properties

Molecular Weight:	314.08
ALogP:	-1.5239
MLogP:	2.67
XLogP:	3.586
# Rotatable Bonds:	7
Polar Surface Area:	85.22
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	23

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