NPASS Natural Product

Natural Product: NPC9067

Natural Product ID:	NPC9067
Common Name:	4',5-O-Didemethylcyclogalgravin
IUPAC Name:	(5R,6S)-5-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-5,6-dihydronaphthalen-2-ol
Synonyms:
Molecular Formula:	C20H22O4
Standard InCHIKey:	HUMKWBMQEFNYGB-MPBGBICISA-N
Standard InCHI:	InChI=1S/C20H22O4/c1-11-7-14-8-17(22)19(24-4)10-15(14)20(12(11)2)13-5-6-16(21)18(9-13)23-3/h5-10,12,20-22H,1-4H3/t12-,20-/m1/s1
Canonical SMILES:	COc1cc(ccc1O)[C@H]1[C@H](C)C(=Cc2c1cc(OC)c(c2)O)C
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
NPO19979	Schisandra glaucescens	Species	Schisandraceae	Eukaryota	fruit			PMID[24927000]

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Biological Activity

Activity Type	# Activity
IC50	2
Others	4

Activity Type	# Activity
Individual Protein	4
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		IC50	=	83390	nM	12670149
NPT1	Others	Radical scavenging activity		IC50	=	37460	nM	12670149
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	62.1	%	23398362
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	60.7	%	21623630
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	65.2	%	25856683
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Activity	=	58.6	%	18347108

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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 NPC9067 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	257
0.1-0.2	1193
0.2-0.3	2125
0.3-0.4	6537
0.4-0.5	6940
0.5-0.6	2860
0.6-0.7	6804
0.7-0.8	3282
0.8-0.85	615
0.85-0.9	232
0.9-0.95	38
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.8594	High Similarity	NPC74817
0.8594	High Similarity	NPC282000
0.8594	High Similarity	NPC293054
0.8594	High Similarity	NPC246620
0.8594	High Similarity	NPC252131

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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 NPC9067 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	259
0.1-0.2	969
0.2-0.3	1197
0.3-0.4	2551
0.4-0.5	2116
0.5-0.6	1119
0.6-0.7	743
0.7-0.8	197
0.8-0.85	4
0.85-0.9	6
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7027	Intermediate Similarity	NPD4628	Phase 3
0.7029	Intermediate Similarity	NPD1876	Approved
0.703	Intermediate Similarity	NPD7310	Approved
0.703	Intermediate Similarity	NPD7311	Approved
0.703	Intermediate Similarity	NPD7312	Approved

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Structure

NPC9067 OpenBabel07101718242D 24 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 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 0.8660 1.5000 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 -4.3301 -1.5000 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 0.8660 -1.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 2 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 0.0000 -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 -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 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 -0.0000 -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 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 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 2 1 1 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 13 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	50900853
ChEMBL	CHEMBL3290510
ZINC

Physicochemical Properties

Molecular Weight:	326.15
ALogP:	0.0219
MLogP:	3.22
XLogP:	3.991
# Rotatable Bonds:	9
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	24

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