NPASS Natural Product

Natural Product: NPC175617

Natural Product ID:	NPC175617
Common Name:	(+)-Pseudodeflectusin
IUPAC Name:	(7R,9S)-9-hydroxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
Synonyms:
Molecular Formula:	C15H16O4
Standard InCHIKey:	LSQCSEQTJDZMSO-GLEZIHRCSA-N
Standard InCHI:	InChI=1S/C15H16O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8,15,17H,6H2,1-3H3/t8-,15+/m1/s1
Canonical SMILES:	C[C@H]1O[C@H](O)c2c(C1)ccc1c2OC(=C(C)C)C1=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
NPO27058	Aspergillus ustus	Species	Aspergillaceae	Eukaryota				PMID[24033077]
NPO30770	Penicillium sp.	Species	Aspergillaceae	Eukaryota				PMID[24033077]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5000	nM	8786361
NPT393	Cell Line	HCT-116	Homo sapiens	FC	=	2		20061160

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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 NPC175617 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	242
0.1-0.2	1091
0.2-0.3	2069
0.3-0.4	4674
0.4-0.5	8095
0.5-0.6	3702
0.6-0.7	5064
0.7-0.8	5563
0.8-0.85	366
0.85-0.9	15
0.9-0.95	4
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8101	Intermediate Similarity	NPC97028
0.8101	Intermediate Similarity	NPC65589
0.8101	Intermediate Similarity	NPC100985
0.8101	Intermediate Similarity	NPC288036
0.8101	Intermediate Similarity	NPC97029

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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 NPC175617 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	252
0.1-0.2	842
0.2-0.3	1522
0.3-0.4	2467
0.4-0.5	2219
0.5-0.6	1237
0.6-0.7	430
0.7-0.8	184
0.8-0.85	8
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
0.6954	Remote Similarity	NPD17	Approved
0.6979	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5123	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD5124	Phase 1
0.6983	Remote Similarity	NPD7993	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	24763831
ChEMBL	CHEMBL2419841
ZINC

Physicochemical Properties

Molecular Weight:	260.10
ALogP:	0.2726
MLogP:	2.67
XLogP:	1.999
# Rotatable Bonds:	4
Polar Surface Area:	55.76
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	19

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