NPASS Natural Product

Natural Product: NPC101752

Natural Product ID:	NPC101752
Common Name:	Acronyculatin E
IUPAC Name:	1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]ethanone
Synonyms:	acronyculatin E
Molecular Formula:	C19H24O4
Standard InCHIKey:	SNOBAAJBUYVOEZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H24O4/c1-11(2)7-8-14-17-13(9-10-19(4,5)23-17)16(21)15(12(3)20)18(14)22-6/h7,9-10,21H,8H2,1-6H3
Canonical SMILES:	COc1c(CC=C(C)C)c2OC(C)(C)C=Cc2c(c1C(=O)C)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
NPO12980	Acronychia pedunculata	Species	Rutaceae	Eukaryota				TCM_Taiwan*
NPO12980	Acronychia pedunculata	Species	Rutaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Individual Protein	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		Inhibition	=	2.9	%	12880321
NPT741	Individual Protein	Tyrosinase	Homo sapiens	Inhibition	=	2.5	%	12880321

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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 NPC101752 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	230
0.1-0.2	1131
0.2-0.3	2450
0.3-0.4	5773
0.4-0.5	7619
0.5-0.6	2979
0.6-0.7	4823
0.7-0.8	3355
0.8-0.85	1433
0.85-0.9	679
0.9-0.95	405
0.95-1	12

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Similarity Score	Similarity Level	Natural Product ID
0.9185	High Similarity	NPC1486
0.9185	High Similarity	NPC477242
0.9185	High Similarity	NPC124784
0.9185	High Similarity	NPC477244
0.9185	High Similarity	NPC234133

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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 NPC101752 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	255
0.1-0.2	922
0.2-0.3	1565
0.3-0.4	2527
0.4-0.5	2085
0.5-0.6	1216
0.6-0.7	420
0.7-0.8	127
0.8-0.85	29
0.85-0.9	13
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6871	Remote Similarity	NPD5761	Phase 2
0.6875	Remote Similarity	NPD1535	Discovery
0.6883	Remote Similarity	NPD2355	Clinical (unspecified phase)
0.6883	Remote Similarity	NPD2353	Approved
0.6887	Remote Similarity	NPD6355	Discontinued

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Structure

CID101752 OpenBabel06191715442D 23 24 0 0 0 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 -3.4641 3.0000 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 1.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 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 -2.5981 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 -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 -2.5981 2.5000 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 -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 -2.5981 -1.5000 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 -0.8660 -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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 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 -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 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10892453
ChEMBL	CHEMBL446725
ZINC

Physicochemical Properties

Molecular Weight:	316.17
ALogP:	2.0192
MLogP:	3.11
XLogP:	3.227
# Rotatable Bonds:	11
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	23

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