NPASS Natural Product

Natural Product: NPC298919

Natural Product ID:	NPC298919
Common Name:	Connatusin B
IUPAC Name:	(3S,3aS,3bR,4R,6aS)-3,4-dihydroxy-3-(hydroxymethyl)-3a,5,5-trimethyl-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalen-2-one
Synonyms:
Molecular Formula:	C15H22O4
Standard InCHIKey:	BWDRVAKXNVFADI-VOUTZNEASA-N
Standard InCHI:	InChI=1S/C15H22O4/c1-13(2)6-8-4-9-5-10(17)15(19,7-16)14(9,3)11(8)12(13)18/h5,8,11-12,16,18-19H,4,6-7H2,1-3H3/t8-,11-,12+,14+,15-/m0/s1
Canonical SMILES:	OC[C@]1(O)C(=O)C=C2[C@]1(C)[C@H]1[C@@H](C2)CC([C@@H]1O)(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	Isolation Part	Collection Location	Collection Time	Reference
NPO32883	lentinus connatus bcc 8996	Species	Lentinaceae	Eukaryota				PMID[16309322]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	3
Organism	1
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT189	Cell Line	Vero	Chlorocebus aethiops	IC50	>	50	ug/ml	16441084
NPT2	Others	Unspecified		IC50	>	20	ug/ml	18505852
NPT485	Organism	Plasmodium falciparum (isolate K1 / Thailand)	Plasmodium falciparum K1	IC50	>	20	ug/ml	16124770
NPT639	Cell Line	NCI-H187	Homo sapiens	IC50	>	20	ug/ml	21634430
NPT91	Cell Line	KB	Homo sapiens	IC50	>	20	ug/ml	16124770

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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 NPC298919 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	145
0.1-0.2	969
0.2-0.3	4002
0.3-0.4	9003
0.4-0.5	7862
0.5-0.6	5459
0.6-0.7	3111
0.7-0.8	332
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7158	Intermediate Similarity	NPC477271
0.7158	Intermediate Similarity	NPC477270
0.717	Intermediate Similarity	NPC311612
0.717	Intermediate Similarity	NPC474775
0.717	Intermediate Similarity	NPC475871

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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 NPC298919 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1879
0.2-0.3	4160
0.3-0.4	2037
0.4-0.5	505
0.5-0.6	197
0.6-0.7	187
0.7-0.8	43
0.8-0.85	0
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
0.6161	Remote Similarity	NPD5091	Approved
0.6162	Remote Similarity	NPD4195	Approved
0.6167	Remote Similarity	NPD7115	Discovery
0.6168	Remote Similarity	NPD5779	Approved
0.6168	Remote Similarity	NPD5778	Approved

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Structure

External Identifiers

PubChem CID	11521835
ChEMBL	CHEMBL451406
ZINC

Physicochemical Properties

Molecular Weight:	266.15
ALogP:	-0.3145
MLogP:	2.67
XLogP:	0.052
# Rotatable Bonds:	7
Polar Surface Area:	77.76
# H-Bond Aceptor:	4
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	19

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