NPASS Natural Product

Natural Product: NPC156190

Natural Product ID:	NPC156190
Common Name:	(S)-5-Hydroxy-7-Methoxy-8-(3-Methylbut-2-Enyl)-2-(2,4,6-Trimethoxyphenyl)Chroman-4-One
IUPAC Name:	(2S)-5-hydroxy-7-methoxy-8-(3-methylbut-2-enyl)-2-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C24H28O7
Standard InCHIKey:	CQHDMUSZBYPHBO-NRFANRHFSA-N
Standard InCHI:	InChI=1S/C24H28O7/c1-13(2)7-8-15-18(28-4)11-16(25)22-17(26)12-21(31-24(15)22)23-19(29-5)9-14(27-3)10-20(23)30-6/h7,9-11,21,25H,8,12H2,1-6H3/t21-/m0/s1
Canonical SMILES:	COc1cc(OC)cc(c1[C@@H]1CC(=O)c2c(O1)c(CC=C(C)C)c(cc2O)OC)OC
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]

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Activity	=	81.5	%	184284
NPT2	Others	Unspecified	Activity	=	84.5	%	17663585
NPT2	Others	Unspecified	Activity	=	68.9	%	18077425
NPT2	Others	Unspecified	Activity	=	85.7	%	18077425

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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 NPC156190 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	243
0.1-0.2	1118
0.2-0.3	2151
0.3-0.4	5459
0.4-0.5	7962
0.5-0.6	2579
0.6-0.7	4037
0.7-0.8	3850
0.8-0.85	1591
0.85-0.9	1139
0.9-0.95	579
0.95-1	181

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Similarity Score	Similarity Level	Natural Product ID
0.9485	High Similarity	NPC156910
0.9489	High Similarity	NPC472460
0.9489	High Similarity	NPC147686
0.9489	High Similarity	NPC329225
0.9489	High Similarity	NPC118813

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 NPC156190 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	890
0.2-0.3	1438
0.3-0.4	2348
0.4-0.5	2168
0.5-0.6	1264
0.6-0.7	557
0.7-0.8	174
0.8-0.85	45
0.85-0.9	14
0.9-0.95	9
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7161	Intermediate Similarity	NPD6003	Clinical (unspecified phase)
0.7161	Intermediate Similarity	NPD6002	Phase 3
0.7161	Intermediate Similarity	NPD6005	Phase 3
0.7161	Intermediate Similarity	NPD6004	Phase 3
0.7161	Intermediate Similarity	NPD6006	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

NPC156190 OpenBabel07101718312D 31 33 0 0 1 0 0 0 0 0999 V2000 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -4.3301 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 0.8660 -2.5000 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 -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 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 0.8660 1.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 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 -2.5981 0.5000 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 -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 1 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 -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 4.3301 -1.5000 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 2.5981 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 26 2 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 29 1 0 0 0 0 20 23 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 1 0 0 0 21 31 1 0 0 0 0 22 24 2 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15298901
ChEMBL	CHEMBL466985
ZINC

Physicochemical Properties

Molecular Weight:	428.18
ALogP:	0.7764
MLogP:	3.33
XLogP:	2.517
# Rotatable Bonds:	14
Polar Surface Area:	83.45
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	31

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