NPASS Natural Product

Natural Product: NPC23257

Natural Product ID:	NPC23257
Common Name:	(5-(3,7-Dimethylocta-2,6-Dienyloxy)-7-Hydroxy-2,2-Dimethyl-2H-Chromen-8-Yl)Ethanone
IUPAC Name:	1-[5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone
Synonyms:
Molecular Formula:	C23H30O4
Standard InCHIKey:	DPMHJMPSIKBEBR-LFIBNONCSA-N
Standard InCHI:	InChI=1S/C23H30O4/c1-15(2)8-7-9-16(3)11-13-26-20-14-19(25)21(17(4)24)22-18(20)10-12-23(5,6)27-22/h8,10-12,14,25H,7,9,13H2,1-6H3/b16-11+
Canonical SMILES:	C/C(=CCOc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)C)/CCC=C(C)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
NPO20244	Melicope semecarpifolia	Species	Rutaceae	Eukaryota				PMID[18163582]

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Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Inhibition	=	21.37	%	20008778
NPT2	Others	Unspecified		Inhibition	=	27.35	%	20008778

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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 NPC23257 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	2386
0.3-0.4	5771
0.4-0.5	7446
0.5-0.6	2579
0.6-0.7	4401
0.7-0.8	3872
0.8-0.85	1556
0.85-0.9	870
0.9-0.95	579
0.95-1	68

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Similarity Score	Similarity Level	Natural Product ID
0.9357	High Similarity	NPC273538
0.9357	High Similarity	NPC224714
0.9357	High Similarity	NPC216538
0.9357	High Similarity	NPC469953
0.9357	High Similarity	NPC473013

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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 NPC23257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	249
0.1-0.2	890
0.2-0.3	1478
0.3-0.4	2426
0.4-0.5	2104
0.5-0.6	1257
0.6-0.7	532
0.7-0.8	168
0.8-0.85	35
0.85-0.9	17
0.9-0.95	5
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7075	Intermediate Similarity	NPD1470	Approved
0.7078	Intermediate Similarity	NPD5408	Approved
0.7078	Intermediate Similarity	NPD5405	Approved
0.7078	Intermediate Similarity	NPD5406	Approved
0.7078	Intermediate Similarity	NPD5404	Approved

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Structure

NPC23257 OpenBabel07101718282D 27 28 0 0 0 0 0 0 0 0999 V2000 -4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 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 1.8660 -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 -2.5981 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 -4.5000 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 -2.5981 -3.5000 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 -3.4641 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 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 -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 -1.7321 -2.0000 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 -0.8660 -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 -2.5981 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 -1.7321 -3.0000 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 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 23 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 22 27 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448140
ChEMBL	CHEMBL256129
ZINC

Physicochemical Properties

Molecular Weight:	370.21
ALogP:	2.8395
MLogP:	3.55
XLogP:	4.78
# Rotatable Bonds:	14
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	27

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