NPASS Natural Product

Natural Product: NPC130976

Natural Product ID:	NPC130976
Common Name:	Capillobenzopyranol
IUPAC Name:	(2R)-2,7-dimethyl-2-[(E)-4-methyl-5-(4-methylfuran-2-yl)pent-3-enyl]chromen-6-ol
Synonyms:	Capillobenzopyranol
Molecular Formula:	C22H26O3
Standard InCHIKey:	VSUOGDPUZWQBKJ-KSBRZHAFSA-N
Standard InCHI:	InChI=1S/C22H26O3/c1-15(10-19-11-16(2)14-24-19)6-5-8-22(4)9-7-18-13-20(23)17(3)12-21(18)25-22/h6-7,9,11-14,23H,5,8,10H2,1-4H3/b15-6+/t22-/m1/s1
Canonical SMILES:	C/C(=CCC[C@]1(C)C=Cc2c(O1)cc(c(c2)O)C)/Cc1occ(c1)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
NPO22108	Sinularia capillosa	Species	Alcyoniidae	Eukaryota				PMID[20155971]

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Biological Activity

Activity Type	# Activity
ED50	1
Others	1

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	36.7	%	12662097
NPT168	Cell Line	P388	Mus musculus	ED50	=	12.7	nM	19715320

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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 NPC130976 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	201
0.1-0.2	1223
0.2-0.3	2335
0.3-0.4	6659
0.4-0.5	6750
0.5-0.6	2745
0.6-0.7	6908
0.7-0.8	3982
0.8-0.85	77
0.85-0.9	5
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.7792	Intermediate Similarity	NPC23668
0.7792	Intermediate Similarity	NPC115324
0.7793	Intermediate Similarity	NPC475011
0.7793	Intermediate Similarity	NPC46896
0.7793	Intermediate Similarity	NPC217914

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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 NPC130976 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	229
0.1-0.2	922
0.2-0.3	1269
0.3-0.4	2367
0.4-0.5	2213
0.5-0.6	1452
0.6-0.7	571
0.7-0.8	136
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6782	Remote Similarity	NPD4338	Clinical (unspecified phase)
0.6783	Remote Similarity	NPD1548	Phase 1
0.6784	Remote Similarity	NPD7893	Clinical (unspecified phase)
0.6784	Remote Similarity	NPD2163	Approved
0.6788	Remote Similarity	NPD2684	Approved

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Structure

NPC130976 OpenBabel07101718192D 25 27 0 0 1 0 0 0 0 0999 V2000 -4.4709 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 1.0582 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 0.0579 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7979 0.0176 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 -1.5731 -1.2071 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 -4.0226 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 0.8719 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 -6.3455 2.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 0.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.4165 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 -4.9885 1.5012 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 -0.0000 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 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3469 2.4348 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 16 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 22 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 22 4 1 1 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	46886865
ChEMBL	CHEMBL1095581
ZINC

Physicochemical Properties

Molecular Weight:	338.19
ALogP:	2.8845
MLogP:	3.55
XLogP:	4.5
# Rotatable Bonds:	10
Polar Surface Area:	42.6
# H-Bond Aceptor:	0
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	25

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