NPASS Natural Product

Natural Product: NPC477852

Natural Product ID:	NPC477852
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H30O3
Standard InCHIKey:	PBADTGZBFPSKOQ-XYKGIZQRSA-N
Standard InCHI:	InChI=1S/C20H30O3/c1-17-8-4-9-18(2,16(21)22)14(17)7-10-20-11-13(5-6-15(17)20)19(3,23)12-20/h5-6,13-15,23H,4,7-12H2,1-3H3,(H,21,22)/t13-,14-,15-,17+,18-,19+,20-/m1/s1
Canonical SMILES:	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC[C@@]13[C@@H]2C=C[C@H](C1)[C@@](C3)(C)O)C
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
NPO33608	Rhizopus arrhizus	Species	Rhizopodaceae	Eukaryota				PMID[20481544]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2796	Individual Protein	Apoptosis regulator Bcl-X	Homo sapiens	IC50	=	380000	nM	20481544
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	10000	nM	20481544
NPT91	Cell Line	KB	Homo sapiens	IC50	=	10000	nM	20481544

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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 NPC477852 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	102
0.1-0.2	714
0.2-0.3	3432
0.3-0.4	11072
0.4-0.5	5846
0.5-0.6	4494
0.6-0.7	3685
0.7-0.8	1364
0.8-0.85	143
0.85-0.9	36
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7935	Intermediate Similarity	NPC162001
0.7952	Intermediate Similarity	NPC82635
0.7955	Intermediate Similarity	NPC167877
0.7955	Intermediate Similarity	NPC93778
0.7955	Intermediate Similarity	NPC475740

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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 NPC477852 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	1167
0.2-0.3	3872
0.3-0.4	2653
0.4-0.5	776
0.5-0.6	234
0.6-0.7	167
0.7-0.8	122
0.8-0.85	40
0.85-0.9	6
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.69	Remote Similarity	NPD7640	Approved
0.69	Remote Similarity	NPD7639	Approved
0.6905	Remote Similarity	NPD4245	Approved
0.6905	Remote Similarity	NPD4244	Approved
0.6909	Remote Similarity	NPD7100	Approved

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Structure

External Identifiers

PubChem CID	46907075
ChEMBL	CHEMBL1165054
ZINC

Physicochemical Properties

Molecular Weight:	318.22
ALogP:	0.4556
MLogP:	3.33
XLogP:	4.639
# Rotatable Bonds:	6
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	23

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