NPASS Natural Product

Natural Product: NPC268736

Natural Product ID:	NPC268736
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H30O4
Standard InCHIKey:	HITLMPHPGUZLGI-FDBLAFQCSA-N
Standard InCHI:	InChI=1S/C20H30O4/c1-18-7-3-8-19(2,17(23)24)14(18)6-9-20-10-12(4-5-15(18)20)13(11-20)16(21)22/h12-15H,3-11H2,1-2H3,(H,21,22)(H,23,24)/t12-,13-,14+,15+,18-,19-,20+/m1/s1
Canonical SMILES:	OC(=O)[C@@H]1C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@@](C)(CCC1)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
NPO2884	Annona squamosa	Species	Annonaceae	Eukaryota				TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Others	4

Activity Type	# Activity
Others	4

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Target ID	Target Type	Target Name	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified	Inhibition	=	15.4	%	12398544
NPT2	Others	Unspecified	Inhibition	=	56.9	%	12398544
NPT2	Others	Unspecified	Inhibition	=	15.2	%	12398544
NPT2	Others	Unspecified	Inhibition	=	6	%	12398544

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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 NPC268736 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	139
0.1-0.2	1928
0.2-0.3	10204
0.3-0.4	8032
0.4-0.5	4466
0.5-0.6	3976
0.6-0.7	1745
0.7-0.8	309
0.8-0.85	53
0.85-0.9	22
0.9-0.95	10
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7436	Intermediate Similarity	NPC472229
0.7436	Intermediate Similarity	NPC472230
0.7436	Intermediate Similarity	NPC201912
0.7436	Intermediate Similarity	NPC469745
0.7436	Intermediate Similarity	NPC474870

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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 NPC268736 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	209
0.1-0.2	3091
0.2-0.3	3904
0.3-0.4	1215
0.4-0.5	333
0.5-0.6	259
0.6-0.7	118
0.7-0.8	10
0.8-0.85	15
0.85-0.9	5
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5783	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.58	Remote Similarity	NPD6920	Discontinued
0.5816	Remote Similarity	NPD5224	Approved
0.5816	Remote Similarity	NPD5211	Phase 2
0.5816	Remote Similarity	NPD5225	Approved

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Structure

CID268736 OpenBabel06191716072D 24 27 0 0 1 0 0 0 0 0999 V2000 -1.5507 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8918 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7754 1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -0.4477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.3430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2231 -0.5676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5508 0.8953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7754 -0.4477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8786 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7605 2.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3261 1.3429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0812 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -0.0805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 2.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 2.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 4 1 6 0 0 0 12 13 1 0 0 0 0 13 16 1 1 0 0 0 14 18 1 1 0 0 0 14 19 1 0 0 0 0 15 18 1 1 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 1 1 1 0 0 0 19 2 1 6 0 0 0 20 9 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44575984
ChEMBL	CHEMBL485276
ZINC

Physicochemical Properties

Molecular Weight:	334.21
ALogP:	0.2908
MLogP:	3.22
XLogP:	5.461
# Rotatable Bonds:	6
Polar Surface Area:	74.6
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	24

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