NPASS Natural Product

Natural Product: NPC129752

Natural Product ID:	NPC129752
Common Name:	Spinochrome D
IUPAC Name:
Synonyms:	spinochrome D
Molecular Formula:	C10H6O7
Standard InCHIKey:	HYVDWYISUNRFCU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H6O7/c11-2-1-3(12)6(13)5-4(2)7(14)9(16)10(17)8(5)15/h1,11-13,16-17H
Canonical SMILES:	OC1=C(O)C(=O)c2c(C1=O)c(O)c(cc2O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16237	Sphaeria eunomia	NA	NA	NA	UNPD*
NPO18746	Chrysanthemum przewalskii	Species	Asteraceae	Eukaryota	UNPD*
NPO3125	Scaphechinus mirabilis	Species	Scutellidae	Eukaryota	PMID[16180820]
NPO9760	Goniothalamus howii	Species	Annonaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
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		EC50	=	10000	nM	16180820

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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 NPC129752 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	339
0.1-0.2	1490
0.2-0.3	3595
0.3-0.4	8263
0.4-0.5	4733
0.5-0.6	4055
0.6-0.7	4819
0.7-0.8	3358
0.8-0.85	211
0.85-0.9	23
0.9-0.95	3
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.8028	Intermediate Similarity	NPC258502
0.8028	Intermediate Similarity	NPC290803
0.8029	Intermediate Similarity	NPC51037
0.8039	Intermediate Similarity	NPC43243
0.8039	Intermediate Similarity	NPC98661

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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 NPC129752 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	379
0.1-0.2	1032
0.2-0.3	2036
0.3-0.4	3005
0.4-0.5	1620
0.5-0.6	814
0.6-0.7	221
0.7-0.8	47
0.8-0.85	5
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.625	Remote Similarity	NPD7701	Phase 2
0.625	Remote Similarity	NPD2798	Approved
0.625	Remote Similarity	NPD7286	Phase 2
0.6258	Remote Similarity	NPD520	Approved
0.6263	Remote Similarity	NPD7870	Phase 2

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL452666
ZINC

Physicochemical Properties

Molecular Weight:	238.01
ALogP:	-2.5669
MLogP:	1.79
XLogP:	0.203
# Rotatable Bonds:	5
Polar Surface Area:	135.29
# H-Bond Aceptor:	4
# H-Bond Donor:	5
# Rings:	2
# Heavy Atoms:	17

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