NPASS Natural Product

Natural Product: NPC246173

Natural Product ID:	NPC246173
Common Name:	Jatamanin A
IUPAC Name:	(4aS,6S,7S,7aS)-6,7-dihydroxy-7-methyl-4-methylidene-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-one
Synonyms:
Molecular Formula:	C10H14O4
Standard InCHIKey:	LDGOKVOMVZXPJV-IBCQBUCCSA-N
Standard InCHI:	InChI=1S/C10H14O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h6-8,11,13H,1,3-4H2,2H3/t6-,7+,8-,10-/m1/s1
Canonical SMILES:	C=C1COC(=O)[C@H]2[C@@H]1C[C@@H]([C@@]2(C)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	Reference
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota	Roots	PMID[23002924]
NPO20930	Patrinia scabiosifolia	Species	Caprifoliaceae	Eukaryota		TCMID*
NPO29016	Valeriana jatamansi	Species	Caprifoliaceae	Eukaryota		PMID[20151678]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50000	nM	23002924
NPT2	Others	Unspecified		IC50	>	50000	nM	23002924

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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 NPC246173 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	124
0.1-0.2	1126
0.2-0.3	3934
0.3-0.4	7759
0.4-0.5	8840
0.5-0.6	5280
0.6-0.7	3289
0.7-0.8	519
0.8-0.85	18
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7396	Intermediate Similarity	NPC307411
0.74	Intermediate Similarity	NPC213947
0.74	Intermediate Similarity	NPC108475
0.74	Intermediate Similarity	NPC477949
0.74	Intermediate Similarity	NPC170143

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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 NPC246173 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	2199
0.2-0.3	3818
0.3-0.4	1966
0.4-0.5	593
0.5-0.6	313
0.6-0.7	132
0.7-0.8	4
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
0.576	Remote Similarity	NPD7829	Approved
0.5769	Remote Similarity	NPD7521	Approved
0.5769	Remote Similarity	NPD7334	Approved
0.5769	Remote Similarity	NPD6409	Approved
0.5769	Remote Similarity	NPD6684	Approved

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Structure

External Identifiers

PubChem CID	46211034
ChEMBL	CHEMBL1094288
ZINC

Physicochemical Properties

Molecular Weight:	198.09
ALogP:	-0.3074
MLogP:	2.12
XLogP:	-0.453
# Rotatable Bonds:	3
Polar Surface Area:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	14

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