NPASS Natural Product

Natural Product: NPC310830

Natural Product ID:	NPC310830
Common Name:	Floribundic Ester
IUPAC Name:	methyl (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
Synonyms:	Floribundic Ester
Molecular Formula:	C21H26O5
Standard InCHIKey:	CCRPRTUMLVVFRR-BPERIUBUSA-N
Standard InCHI:	InChI=1S/C21H26O5/c1-20-9-7-15-19(23)26-16(13-8-10-25-12-13)11-21(15,2)17(20)6-4-5-14(20)18(22)24-3/h5,8,10,12,15-17H,4,6-7,9,11H2,1-3H3/t15-,16+,17-,20+,21-/m1/s1
Canonical SMILES:	COC(=O)C1=CCC[C@@H]2[C@@]1(C)CC[C@H]1[C@@]2(C)C[C@H](OC1=O)c1cocc1
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
NPO10715	Fibraurea tinctoria	Species	Menispermaceae	Eukaryota				PMID[18829331]

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Biological Activity

Activity Type	# Activity
Others	12

Activity Type	# Activity
Organism	12

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	15.46	%	PubChem BioAssay data set
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13.07	%	PubChem BioAssay data set
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	14.9	%	PubChem BioAssay data set
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	13.95	%	9917306
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.78	%	9917306
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	16.27	%	18093835
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	20.95	%	18299197
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	21.51	%	18299197
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	21.84	%	18299197
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	21.85	%	18299197

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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 NPC310830 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	213
0.1-0.2	1066
0.2-0.3	1903
0.3-0.4	4172
0.4-0.5	7769
0.5-0.6	7557
0.6-0.7	6943
0.7-0.8	937
0.8-0.85	215
0.85-0.9	96
0.9-0.95	16
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8309	Intermediate Similarity	NPC477040
0.8309	Intermediate Similarity	NPC477039
0.8312	Intermediate Similarity	NPC271657
0.8312	Intermediate Similarity	NPC476860
0.8312	Intermediate Similarity	NPC476858

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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 NPC310830 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	221
0.1-0.2	897
0.2-0.3	1672
0.3-0.4	2634
0.4-0.5	2169
0.5-0.6	1208
0.6-0.7	318
0.7-0.8	40
0.8-0.85	2
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
0.6323	Remote Similarity	NPD6663	Approved
0.6327	Remote Similarity	NPD1651	Approved
0.6328	Remote Similarity	NPD5953	Discontinued
0.6331	Remote Similarity	NPD2296	Approved
0.6343	Remote Similarity	NPD7177	Discontinued

Showing 1 to 5 of 200 entries

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Structure

NPC310830 OpenBabel07101719132D 26 29 0 0 1 0 0 0 0 0999 V2000 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 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 3.4641 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 O 0 0 0 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 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 2 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 20 1 0 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 25 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 1 0 0 0 16 13 1 1 0 0 0 16 26 1 0 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 1 1 6 0 0 0 21 2 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	25110692
ChEMBL	CHEMBL483178
ZINC

Physicochemical Properties

Molecular Weight:	358.18
ALogP:	1.1482
MLogP:	3.22
XLogP:	3.95
# Rotatable Bonds:	6
Polar Surface Area:	65.74
# H-Bond Aceptor:	4
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	26

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