NPASS Natural Product

Natural Product: NPC163020

Natural Product ID:	NPC163020
Common Name:	Chlorantene G
IUPAC Name:	(2R,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydronaphthalen-1-one
Synonyms:	Chlorantene G
Molecular Formula:	C15H24O2
Standard InCHIKey:	CGBPJGAERNQIPQ-BPLDGKMQSA-N
Standard InCHI:	InChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,12,17H,3,5-9H2,1-2,4H3/t12-,14-,15-/m1/s1
Canonical SMILES:	C=C1CCC[C@]2([C@H]1C(=O)[C@@](O)(CC2)C(C)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
NPO21178	Chloranthus serratus	Species	Chloranthaceae	Eukaryota				PMID[19053511]

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Biological Activity

Activity Type	# Activity
MIC	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT452	Organism	Helicobacter pylori SS1	Helicobacter pylori SS1	MIC	=	25	ug/ml	22620677

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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 NPC163020 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	84
0.1-0.2	1012
0.2-0.3	4642
0.3-0.4	11972
0.4-0.5	5337
0.5-0.6	4577
0.6-0.7	2586
0.7-0.8	652
0.8-0.85	23
0.85-0.9	3
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.7442	Intermediate Similarity	NPC474525
0.7442	Intermediate Similarity	NPC185936
0.7442	Intermediate Similarity	NPC198054
0.7442	Intermediate Similarity	NPC168027
0.7463	Intermediate Similarity	NPC39068

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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 NPC163020 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	121
0.1-0.2	1926
0.2-0.3	4079
0.3-0.4	2102
0.4-0.5	519
0.5-0.6	200
0.6-0.7	155
0.7-0.8	59
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
0.6173	Remote Similarity	NPD5276	Approved
0.619	Remote Similarity	NPD5167	Approved
0.6196	Remote Similarity	NPD5207	Approved
0.6207	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7614	Phase 1

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Structure

External Identifiers

PubChem CID	25147593
ChEMBL	CHEMBL457445
ZINC

Physicochemical Properties

Molecular Weight:	236.18
ALogP:	0.3581
MLogP:	2.89
XLogP:	3.045
# Rotatable Bonds:	5
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	17

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