NPASS Natural Product

Natural Product: NPC477737

Natural Product ID:	NPC477737
Common Name:	Phyllaemblic Acid Methy Ester
IUPAC Name:	methyl (2S,3aR,4R,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
Synonyms:	Phyllaemblic Acid Methy Ester
Molecular Formula:	C22H26O9
Standard InCHIKey:	WOAOYJSNCNMIET-LMEHYVAVSA-N
Standard InCHI:	InChI=1S/C22H26O9/c1-12-11-29-21(10-15(12)30-19(25)13-6-4-3-5-7-13)20(26)22(27)16(23)8-14(18(24)28-2)9-17(22)31-21/h3-7,12,14-17,23,27H,8-11H2,1-2H3/t12-,14+,15+,16-,17-,21+,22-/m1/s1
Canonical SMILES:	COC(=O)[C@H]1C[C@@H](O)[C@]2([C@@H](C1)O[C@@]1(C2=O)OC[C@H]([C@H](C1)OC(=O)c1ccccc1)C)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
NPO28450	Phyllanthus emblica	Species	Phyllanthaceae	Eukaryota	Roots	Simao city, Yunnan Province, China	2007-MAY	PMID[19374435]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Organism	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	CC50	=	213.6	ug/ml	19374435
NPT2	Others	Unspecified		Ratio CC50/IC50	=	9.8		19374435
NPT3494	Organism	Coxsackievirus	Coxsackievirus	IC50	=	21.8	ug/ml	19374435

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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 NPC477737 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	201
0.1-0.2	821
0.2-0.3	1726
0.3-0.4	3360
0.4-0.5	6187
0.5-0.6	7405
0.6-0.7	6920
0.7-0.8	3990
0.8-0.85	173
0.85-0.9	96
0.9-0.95	10
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC283875
0.8235	Intermediate Similarity	NPC138641
0.8235	Intermediate Similarity	NPC22571
0.8235	Intermediate Similarity	NPC469647
0.8235	Intermediate Similarity	NPC469648

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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 NPC477737 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	210
0.1-0.2	696
0.2-0.3	1386
0.3-0.4	2681
0.4-0.5	2442
0.5-0.6	1212
0.6-0.7	435
0.7-0.8	95
0.8-0.85	4
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
0.6566	Remote Similarity	NPD642	Clinical (unspecified phase)
0.6571	Remote Similarity	NPD5711	Approved
0.6571	Remote Similarity	NPD5710	Approved
0.6575	Remote Similarity	NPD6010	Discontinued
0.6584	Remote Similarity	NPD1551	Phase 2

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Structure

External Identifiers

PubChem CID	45268813
ChEMBL	CHEMBL561362
ZINC

Physicochemical Properties

Molecular Weight:	434.16
ALogP:	-1.7651
MLogP:	2.89
XLogP:	2.024
# Rotatable Bonds:	9
Polar Surface Area:	128.59
# H-Bond Aceptor:	9
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	31

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