NPASS Natural Product

Natural Product: NPC310135

Natural Product ID:	NPC310135
Common Name:	Artocarpanone
IUPAC Name:	(2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one
Synonyms:	Artocarpanone
Molecular Formula:	C16H14O6
Standard InCHIKey:	FQGBGNHGEUOZIW-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Canonical SMILES:	COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1O)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
NPO17767	Artocarpus heterophyllus	Species	Moraceae	Eukaryota				PMID[8864236]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota				PMID[8864236]

Showing 1 to 2 of 2 entries

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Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Others	6

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	90.2	%	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified	IC50	=	90700	nM	9784152
NPT2	Others	Unspecified	Activity	=	0	%	19453174
NPT2	Others	Unspecified	Activity	=	38.6	%	19453174
NPT2	Others	Unspecified	Activity	=	1.1	%	26209833
NPT2	Others	Unspecified	IC50	=	41000	nM	17190450

Showing 1 to 6 of 6 entries

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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 NPC310135 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	234
0.1-0.2	1142
0.2-0.3	2339
0.3-0.4	5673
0.4-0.5	7548
0.5-0.6	2494
0.6-0.7	4109
0.7-0.8	3915
0.8-0.85	1538
0.85-0.9	1212
0.9-0.95	513
0.95-1	172

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Similarity Score	Similarity Level	Natural Product ID
0.9429	High Similarity	NPC187282
0.9429	High Similarity	NPC474161
0.9429	High Similarity	NPC476153
0.9429	High Similarity	NPC299011
0.9433	High Similarity	NPC132592

Showing 1 to 5 of 200 entries

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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 NPC310135 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	887
0.2-0.3	1379
0.3-0.4	2367
0.4-0.5	2171
0.5-0.6	1300
0.6-0.7	556
0.7-0.8	172
0.8-0.85	40
0.85-0.9	20
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7134	Intermediate Similarity	NPD7440	Discontinued
0.7143	Intermediate Similarity	NPD2403	Approved
0.7143	Intermediate Similarity	NPD2353	Approved
0.7143	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6585	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC310135 OpenBabel07101718282D 22 24 0 0 1 0 0 0 0 0999 V2000 3.4641 -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 -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 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 -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 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 -1.7321 -1.0000 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 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 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 3.4641 -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 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 10 1 6 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15298902
ChEMBL	CHEMBL467194
ZINC

Physicochemical Properties

Molecular Weight:	302.08
ALogP:	-1.8662
MLogP:	2.56
XLogP:	0.453
# Rotatable Bonds:	6
Polar Surface Area:	96.22
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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