NPASS Natural Product

Natural Product: NPC287744

Natural Product ID:	NPC287744
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H32O
Standard InCHIKey:	DAWVJYSOOMMDRV-RKSCGOAZSA-N
Standard InCHI:	InChI=1S/C20H32O/c1-14(2)16-10-12-19(4)13-18-20(5,21-18)11-6-7-15(3)8-9-17(16)19/h7,16-18H,1,6,8-13H2,2-5H3/b15-7+/t16-,17+,18+,19-,20+/m1/s1
Canonical SMILES:	C/C/1=CCC[C@]2(C)O[C@H]2C[C@@]2([C@@H](CC1)[C@H](CC2)C(=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	Collection Location	Collection Time	Reference
NPO29146	Polygonatum kingianum	Species	Asparagaceae	Eukaryota			UNPD*
NPO29285	Dendrobium densiflorum	Species	Orchidaceae	Eukaryota			UNPD*
NPO29308	Mycobacterium marinum	Species	Mycobacteriaceae	Bacteria			UNPD*
NPO29313	Halomonas meridiana	Species	Halomonadaceae	Bacteria			UNPD*
NPO31140	Dilophus spiralis	Species	Dictyotaceae	Eukaryota	at a depth of 0.1-1 m, Elafonissos Island (36�30' N, 22�58' E), south of Peloponnese, Greece	2004-APR	PMID[21190330]
NPO31140	Dilophus spiralis	Species	Dictyotaceae	Eukaryota	Elafonissos Island (GPS coordinates 36�30' N, 22�58' E), south of Peloponnese, Greece	2004-APR	PMID[21190330]
NPO31140	Dilophus spiralis	Species	Dictyotaceae	Eukaryota			PMID[21190330]

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Biological Activity

Activity Type	# Activity
MIC	6

Activity Type	# Activity
Organism	6

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128	ug/ml	21190330
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	32	ug/ml	21190330

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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 NPC287744 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	122
0.1-0.2	1181
0.2-0.3	8655
0.3-0.4	9505
0.4-0.5	4949
0.5-0.6	5068
0.6-0.7	1219
0.7-0.8	171
0.8-0.85	15
0.85-0.9	3
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.6962	Remote Similarity	NPC474759
0.6962	Remote Similarity	NPC7505
0.6962	Remote Similarity	NPC82986
0.6962	Remote Similarity	NPC474752
0.6962	Remote Similarity	NPC474683

Showing 1 to 5 of 200 entries

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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 NPC287744 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	136
0.1-0.2	2051
0.2-0.3	4571
0.3-0.4	1714
0.4-0.5	339
0.5-0.6	255
0.6-0.7	77
0.7-0.8	18
0.8-0.85	0
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
0.5618	Remote Similarity	NPD5786	Approved
0.5625	Remote Similarity	NPD5276	Approved
0.5634	Remote Similarity	NPD4219	Approved
0.5638	Remote Similarity	NPD4629	Approved
0.5638	Remote Similarity	NPD5210	Approved

Showing 1 to 5 of 161 entries

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Structure

CID287744 OpenBabel06191716092D 21 23 0 0 1 0 0 0 0 0999 V2000 4.1633 3.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 4.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 2.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 3.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 3.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 2.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 1.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 0.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 2.6426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 1.9065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9240 1.9703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8299 0.4792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5678 1.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9583 0.0000 C 0 0 2 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 14 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 20 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 16 14 1 1 0 0 0 16 17 1 0 0 0 0 17 19 1 1 0 0 0 18 20 1 6 0 0 0 18 21 1 0 0 0 0 19 4 1 1 0 0 0 20 5 1 6 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	51040053
ChEMBL	CHEMBL1689078
ZINC

Physicochemical Properties

Molecular Weight:	288.25
ALogP:	3.4314
MLogP:	3.55
XLogP:	6.534
# Rotatable Bonds:	5
Polar Surface Area:	12.53
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	21

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