NPASS Natural Product

Natural Product: NPC241354

Natural Product ID:	NPC241354
Common Name:	Corniculatolide A
IUPAC Name:
Synonyms:	Corniculatolide A; Dihydro-Combretastatin D-2
Molecular Formula:	C18H18O4
Standard InCHIKey:	GTGFVTOGSQUFFF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H18O4/c19-16-9-5-14-6-10-18(20)21-11-1-2-13-3-7-15(8-4-13)22-17(16)12-14/h3-5,7-9,12,19H,1-2,6,10-11H2
Canonical SMILES:	O=C1OCCCc2ccc(Oc3cc(CC1)ccc3O)cc2
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
NPO17145	Aegiceras corniculatum	Species	Primulaceae	Eukaryota				PMID[22316191]

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Biological Activity

Activity Type	# Activity
ED50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	>	100	ug/ml	15781124

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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 NPC241354 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	206
0.1-0.2	949
0.2-0.3	2317
0.3-0.4	5551
0.4-0.5	7824
0.5-0.6	2200
0.6-0.7	5423
0.7-0.8	5608
0.8-0.85	615
0.85-0.9	168
0.9-0.95	27
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8492	Intermediate Similarity	NPC281298
0.8492	Intermediate Similarity	NPC264976
0.8496	Intermediate Similarity	NPC318799
0.8496	Intermediate Similarity	NPC469480
0.8504	High Similarity	NPC14007

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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 NPC241354 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	217
0.1-0.2	809
0.2-0.3	1431
0.3-0.4	2344
0.4-0.5	2014
0.5-0.6	1271
0.6-0.7	774
0.7-0.8	280
0.8-0.85	20
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7211	Intermediate Similarity	NPD2346	Discontinued
0.7211	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.7211	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.7212	Intermediate Similarity	NPD7808	Phase 3
0.7219	Intermediate Similarity	NPD3536	Discontinued

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Structure

NPC241354 OpenBabel07101719242D 22 24 0 0 0 0 0 0 0 0999 V2000 1.0616 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4518 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1052 2.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 1.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 2.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 1.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 1.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 1.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 2.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 2.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 0.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 1.1140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.6203 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 -0.0000 2.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11770972
ChEMBL	CHEMBL562363
ZINC

Physicochemical Properties

Molecular Weight:	298.12
ALogP:	-0.8223
MLogP:	3
XLogP:	4.035
# Rotatable Bonds:	1
Polar Surface Area:	55.76
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	22

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