NPASS Natural Product

Natural Product: NPC469940

Natural Product ID:	NPC469940
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C22H34O4
Standard InCHIKey:	ZKXLEDOCSSUHKY-DRAFNHJNSA-N
Standard InCHI:	InChI=1S/C22H34O4/c1-14(23)26-13-20(2)8-4-9-21(3)17(20)7-10-22-11-15(5-6-18(21)22)16(12-22)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17+,18-,20-,21+,22+/m0/s1
Canonical SMILES:	CC(=O)OC[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@H](C3)[C@H](C1)C(=O)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
NPO6876	Ixora coccinea	Species	Rubiaceae	Eukaryota	Aerial parts	Collected on the campus of Kaohsiung Medical University, Taiwan	2007-OCT	PMID[21106454]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

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		IC50	=	5.11	ug/ml	25856683
NPT2	Others	Unspecified		Inhibition	=	44.74	%	25856683

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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 NPC469940 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	161
0.1-0.2	1687
0.2-0.3	7471
0.3-0.4	9890
0.4-0.5	3909
0.5-0.6	4657
0.6-0.7	2464
0.7-0.8	533
0.8-0.85	65
0.85-0.9	38
0.9-0.95	12
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7674	Intermediate Similarity	NPC287118
0.7674	Intermediate Similarity	NPC472231
0.7674	Intermediate Similarity	NPC471902
0.7674	Intermediate Similarity	NPC476189
0.7674	Intermediate Similarity	NPC472232

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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 NPC469940 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	2734
0.2-0.3	3916
0.3-0.4	1468
0.4-0.5	355
0.5-0.6	284
0.6-0.7	137
0.7-0.8	16
0.8-0.85	11
0.85-0.9	11
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5872	Remote Similarity	NPD6317	Approved
0.5888	Remote Similarity	NPD4632	Approved
0.5889	Remote Similarity	NPD5362	Discontinued
0.589	Remote Similarity	NPD3730	Approved
0.589	Remote Similarity	NPD3728	Approved

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Structure

NPC469940 OpenBabel07101718192D 26 29 0 0 1 0 0 0 0 0999 V2000 -1.9386 -4.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -1.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0108 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -1.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -3.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2579 -0.7014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6182 0.3693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -1.0520 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2471 0.0187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4258 -3.6723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 -2.7839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 23 2 0 0 0 0 14 26 1 0 0 0 0 15 5 1 6 0 0 0 15 16 1 0 0 0 0 16 19 1 1 0 0 0 17 20 1 6 0 0 0 17 21 1 0 0 0 0 18 21 1 6 0 0 0 18 22 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 2 1 1 0 0 0 21 3 1 6 0 0 0 22 10 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	52944924
ChEMBL	CHEMBL1288242
ZINC

Physicochemical Properties

Molecular Weight:	362.25
ALogP:	0.461
MLogP:	3.44
XLogP:	6.508
# Rotatable Bonds:	8
Polar Surface Area:	63.6
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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