NPASS Natural Product

Natural Product: NPC228906

Natural Product ID:	NPC228906
Common Name:	(2S,7R,9S)-9-Methoxy-7-Methyl-2-Propan-2-Yl-7,9-Dihydro-6H-Furo[3,2-H]Isochromen-3-One
IUPAC Name:	(2S,7R,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
Synonyms:
Molecular Formula:	C16H20O4
Standard InCHIKey:	OOXIYCFKVAWYJC-OELKAKTESA-N
Standard InCHI:	InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3/t9-,14+,16+/m1/s1
Canonical SMILES:	CO[C@H]1O[C@H](C)Cc2c1c1O[C@H](C(=O)c1cc2)C(C)C
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	1

Activity Type	# Activity
Cell Line	1

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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	>	100000	nM	24033077

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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 NPC228906 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	1165
0.2-0.3	2129
0.3-0.4	4984
0.4-0.5	8049
0.5-0.6	3718
0.6-0.7	5303
0.7-0.8	5121
0.8-0.85	107
0.85-0.9	3
0.9-0.95	2
0.95-1	5

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Similarity Score	Similarity Level	Natural Product ID
0.7904	Intermediate Similarity	NPC149244
0.7904	Intermediate Similarity	NPC48640
0.7904	Intermediate Similarity	NPC475453
0.7904	Intermediate Similarity	NPC474948
0.7905	Intermediate Similarity	NPC282230

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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 NPC228906 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	298
0.1-0.2	899
0.2-0.3	1475
0.3-0.4	2554
0.4-0.5	2190
0.5-0.6	1171
0.6-0.7	405
0.7-0.8	168
0.8-0.85	1
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
0.689	Remote Similarity	NPD3887	Approved
0.6893	Remote Similarity	NPD7228	Approved
0.6894	Remote Similarity	NPD2531	Phase 2
0.69	Remote Similarity	NPD8366	Approved
0.6909	Remote Similarity	NPD6143	Clinical (unspecified phase)

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	73356791
ChEMBL	CHEMBL2419843
ZINC

Physicochemical Properties

Molecular Weight:	276.14
ALogP:	-0.0125
MLogP:	2.78
XLogP:	2.488
# Rotatable Bonds:	6
Polar Surface Area:	44.76
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	20

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