NPASS Natural Product

Natural Product: NPC96268

Natural Product ID:	NPC96268
Common Name:	n.a.
IUPAC Name:
Synonyms:	1Alpha,6Alpha-Diacetoxyjungermannenone C
Molecular Formula:	C24H32O6
Standard InCHIKey:	QPXTVGNCBLYFBX-GPMMHRFPSA-N
Standard InCHI:	InChI=1S/C24H32O6/c1-11-15-9-14-10-16(29-12(2)25)22-23(4,5)8-7-17(30-13(3)26)24(22,6)19(14)18(20(11)27)21(15)28/h15-18,21-22,28H,1,7-10H2,2-6H3/t15-,16+,17+,18+,21+,22-,24+/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1CC2=C([C@]3([C@H]1C(C)(C)CC[C@@H]3OC(=O)C)C)[C@@H]1[C@H]([C@H](C2)C(=C)C1=O)O
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
NPO33117	jungermannia atrobrunnea	Species	Jungermanniaceae	Eukaryota				PMID[18665642]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	128	ug/ml	23131412

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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 NPC96268 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	154
0.1-0.2	867
0.2-0.3	2935
0.3-0.4	5674
0.4-0.5	9271
0.5-0.6	4439
0.6-0.7	4133
0.7-0.8	2921
0.8-0.85	389
0.85-0.9	93
0.9-0.95	12
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.83	Intermediate Similarity	NPC261333
0.83	Intermediate Similarity	NPC91772
0.83	Intermediate Similarity	NPC289539
0.8302	Intermediate Similarity	NPC144854
0.8302	Intermediate Similarity	NPC469746

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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 NPC96268 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	151
0.1-0.2	1477
0.2-0.3	3658
0.3-0.4	2469
0.4-0.5	825
0.5-0.6	246
0.6-0.7	172
0.7-0.8	139
0.8-0.85	24
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
0.6759	Remote Similarity	NPD5693	Phase 1
0.6762	Remote Similarity	NPD5280	Approved
0.6762	Remote Similarity	NPD4694	Approved
0.6768	Remote Similarity	NPD6117	Approved
0.6789	Remote Similarity	NPD5282	Discontinued

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Structure

NPC96268 OpenBabel07101718242D 30 33 0 0 1 0 0 0 0 0999 V2000 0.4238 2.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 3.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 -1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -0.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8977 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 2.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 1.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 1.3689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6236 1.0801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.7201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1866 -0.0889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6236 0.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4638 0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 0.3849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6236 0.3600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2472 0.0000 0.0000 C 0 0 0 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 -2.3557 3.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 0.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.0489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4896 1.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 23 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 25 2 0 0 0 0 12 29 1 0 0 0 0 13 26 2 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 15 9 1 1 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 29 1 1 0 0 0 17 24 1 1 0 0 0 17 30 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 6 0 0 0 22 23 1 0 0 0 0 22 24 1 1 0 0 0 24 6 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	25019494
ChEMBL	CHEMBL457851
ZINC

Physicochemical Properties

Molecular Weight:	416.22
ALogP:	0.3135
MLogP:	3.44
XLogP:	1.2
# Rotatable Bonds:	10
Polar Surface Area:	89.9
# H-Bond Aceptor:	6
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	30

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