NPASS Natural Product

Natural Product: NPC476735

Natural Product ID:	NPC476735
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H34O2
Standard InCHIKey:	BQTHAHCFODJOGN-AKIVOZEDSA-N
Standard InCHI:	InChI=1S/C20H34O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h14-17,21-22H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19+,20+/m0/s1
Canonical SMILES:	OC[C@H]1C[C@]23C[C@@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(CO)CCC1)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
NPO33342	Bruguiera gymnorrhiza	Species	Rhizophoraceae	Eukaryota	stems	Xiamen, China	2002-JUN	PMID[15387677]

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Biological Activity

Activity Type	# Activity
GI50	2
Others	1

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
NPT111	Cell Line	K562	Homo sapiens	GI50	=	13.6	ug/ml	15387677
NPT1460	Cell Line	L929	Mus musculus	GI50	=	12.8	ug/ml	15387677
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	35.7	ug/ml	15387677

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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 NPC476735 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	149
0.1-0.2	2575
0.2-0.3	12996
0.3-0.4	6425
0.4-0.5	4060
0.5-0.6	3128
0.6-0.7	1097
0.7-0.8	387
0.8-0.85	49
0.85-0.9	16
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7606	Intermediate Similarity	NPC105208
0.7606	Intermediate Similarity	NPC180199
0.7606	Intermediate Similarity	NPC64081
0.7606	Intermediate Similarity	NPC192046
0.7606	Intermediate Similarity	NPC476233

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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 NPC476735 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	208
0.1-0.2	3693
0.2-0.3	3820
0.3-0.4	867
0.4-0.5	289
0.5-0.6	189
0.6-0.7	63
0.7-0.8	23
0.8-0.85	9
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
0.5618	Remote Similarity	NPD7087	Discontinued
0.5618	Remote Similarity	NPD7515	Phase 2
0.5625	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD5737	Approved
0.5632	Remote Similarity	NPD7513	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	44584326
ChEMBL	CHEMBL456958
ZINC

Physicochemical Properties

Molecular Weight:	306.26
ALogP:	-0.2884
MLogP:	3.44
XLogP:	5.881
# Rotatable Bonds:	6
Polar Surface Area:	40.46
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	22

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