NPASS Natural Product

Natural Product: NPC473464

Natural Product ID:	NPC473464
Common Name:	Acetylcordiaquinol C
IUPAC Name:	[(6R,7S)-4-acetyloxy-6-ethenyl-6-methyl-7-prop-1-en-2-yl-7,8-dihydro-5H-naphthalen-1-yl] acetate
Synonyms:	Acetylcordiaquinol C
Molecular Formula:	C20H24O4
Standard InCHIKey:	SRGHBWCDQWJMPC-PXNSSMCTSA-N
Standard InCHI:	InChI=1S/C20H24O4/c1-7-20(6)11-16-15(10-17(20)12(2)3)18(23-13(4)21)8-9-19(16)24-14(5)22/h7-9,17H,1-2,10-11H2,3-6H3/t17-,20-/m0/s1
Canonical SMILES:	C=C[C@@]1(C)Cc2c(ccc(c2C[C@H]1C(=C)C)OC(=O)C)OC(=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
NPO6865	Cordia fragrantissima	Species	Cordiaceae	Eukaryota		Myanmar		PMID[18088097]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1229	Cell Line	Huh-7	Homo sapiens	IC50	=	60.9	ug/ml	18955526
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	1.4	ug/ml	19650637

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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 NPC473464 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	237
0.1-0.2	1272
0.2-0.3	1968
0.3-0.4	5868
0.4-0.5	7718
0.5-0.6	3958
0.6-0.7	8255
0.7-0.8	1537
0.8-0.85	60
0.85-0.9	13
0.9-0.95	2
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7655	Intermediate Similarity	NPC475848
0.7655	Intermediate Similarity	NPC95526
0.7661	Intermediate Similarity	NPC26615
0.7664	Intermediate Similarity	NPC71372
0.7669	Intermediate Similarity	NPC98745

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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 NPC473464 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	256
0.1-0.2	1030
0.2-0.3	1168
0.3-0.4	2468
0.4-0.5	2191
0.5-0.6	1232
0.6-0.7	641
0.7-0.8	161
0.8-0.85	12
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6918	Remote Similarity	NPD7974	Phase 3
0.6918	Remote Similarity	NPD4534	Discontinued
0.6923	Remote Similarity	NPD1241	Discontinued
0.6934	Remote Similarity	NPD1876	Approved
0.6939	Remote Similarity	NPD3750	Approved

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Structure

NPC473464 OpenBabel07101718322D 24 25 0 0 1 0 0 0 0 0999 V2000 -1.2247 -1.2247 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -0.9659 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 3.4641 -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 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 1.7321 3.0000 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 1.7321 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 0.0000 1.0000 0.0000 C 0 0 1 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 2.5981 2.5000 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 1 7 2 0 0 0 0 2 12 2 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 17 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 6 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	24761028
ChEMBL	CHEMBL442439
ZINC

Physicochemical Properties

Molecular Weight:	328.17
ALogP:	2.6177
MLogP:	3.22
XLogP:	5.26
# Rotatable Bonds:	10
Polar Surface Area:	52.6
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	24

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