NPASS Natural Product

Natural Product: NPC219560

Natural Product ID:	NPC219560
Common Name:	Ustusorane C
IUPAC Name:	(7R,9S)-9-methoxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
Synonyms:
Molecular Formula:	C16H18O4
Standard InCHIKey:	LJIFRPHOUJGTPG-ABKXIKBNSA-N
Standard InCHI:	InChI=1S/C16H18O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,9,16H,7H2,1-4H3/t9-,16+/m1/s1
Canonical SMILES:	CO[C@H]1O[C@H](C)Cc2c1c1OC(=C(C)C)C(=O)c1cc2
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10770	Ptilota pectinata	Species	Ceramiaceae	Eukaryota	UNPD*
NPO11408	Podocarpus amarus	Species	Podocarpaceae	Eukaryota	UNPD*
NPO11760	Teucrium orientale	Species	Lamiaceae	Eukaryota	UNPD*
NPO13013	Saccharothrix mutabilis	Species	Pseudonocardiaceae	Bacteria	UNPD*
NPO13789	Paranephelius uniflorus	Species	Asteraceae	Eukaryota	UNPD*
NPO14002	Petalostemon purpureum	Species	Fabaceae	Eukaryota	UNPD*
NPO14575	Periploca forrestii	Species	Cosmopterigidae	Eukaryota	UNPD*
NPO14813	Agaricus silvaticus	Species	Agaricaceae	Eukaryota	UNPD*
NPO15004	Artemisia taurica	Species	Asteraceae	Eukaryota	UNPD*
NPO15545	Veltheimia viridifolia	Species	Hyacinthaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	3

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	100000	nM	19769341
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	5900	nM	24033077
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	19769341

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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 NPC219560 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	303
0.1-0.2	1192
0.2-0.3	2155
0.3-0.4	5235
0.4-0.5	7982
0.5-0.6	3481
0.6-0.7	5321
0.7-0.8	5081
0.8-0.85	128
0.85-0.9	3
0.9-0.95	4
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.7933	Intermediate Similarity	NPC298900
0.7935	Intermediate Similarity	NPC471451
0.7935	Intermediate Similarity	NPC42540
0.7935	Intermediate Similarity	NPC151607
0.7935	Intermediate Similarity	NPC89664

Showing 1 to 5 of 200 entries

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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 NPC219560 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	296
0.1-0.2	909
0.2-0.3	1476
0.3-0.4	2546
0.4-0.5	2190
0.5-0.6	1165
0.6-0.7	411
0.7-0.8	166
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
0.6901	Remote Similarity	NPD4868	Clinical (unspecified phase)
0.6907	Remote Similarity	NPD7783	Phase 2
0.6907	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6911	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD7784	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	44557646
ChEMBL	CHEMBL1078204
ZINC

Physicochemical Properties

Molecular Weight:	274.12
ALogP:	0.6811
MLogP:	2.78
XLogP:	2.518
# Rotatable Bonds:	5
Polar Surface Area:	44.76
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	20

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