NPASS Natural Product

Natural Product: NPC103752

Natural Product ID:	NPC103752
Common Name:	Nobilone
IUPAC Name:	2,7-dihydroxy-4-methoxyfluoren-9-one
Synonyms:	Nobilone
Molecular Formula:	C14H10O4
Standard InCHIKey:	GLMNDDJSYQXNSY-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3
Canonical SMILES:	COc1cc(O)cc2c1c1ccc(cc1C2=O)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
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota	stems	Yunnan Province, China	2004	PMID[17253844]
NPO3894	Dendrobium nobile	Species	Orchidaceae	Eukaryota				TCMID*

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		IC50	>	200000	nM	17253844
NPT2735	Cell Line	RAW	Mus musculus	IC50	=	38100	nM	17253844

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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 NPC103752 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	260
0.1-0.2	1320
0.2-0.3	2179
0.3-0.4	5977
0.4-0.5	7294
0.5-0.6	2351
0.6-0.7	4553
0.7-0.8	5320
0.8-0.85	1360
0.85-0.9	268
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8581	High Similarity	NPC125801
0.8591	High Similarity	NPC97028
0.8591	High Similarity	NPC288036
0.8591	High Similarity	NPC65589
0.8591	High Similarity	NPC158338

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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 NPC103752 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	975
0.2-0.3	1372
0.3-0.4	2457
0.4-0.5	2135
0.5-0.6	1232
0.6-0.7	509
0.7-0.8	161
0.8-0.85	24
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6892	Remote Similarity	NPD1481	Phase 2
0.6897	Remote Similarity	NPD1729	Discontinued
0.6909	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6928	Remote Similarity	NPD8032	Phase 2
0.6944	Remote Similarity	NPD5536	Phase 2

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Structure

External Identifiers

PubChem CID	16104871
ChEMBL	CHEMBL385256
ZINC

Physicochemical Properties

Molecular Weight:	242.06
ALogP:	-1.2362
MLogP:	2.56
XLogP:	1.209
# Rotatable Bonds:	4
Polar Surface Area:	66.76
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	18

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