NPASS Natural Product

Natural Product: NPC179169

Natural Product ID:	NPC179169
Common Name:	R-Bisabolol
IUPAC Name:	(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Synonyms:	R-Bisabolol
Molecular Formula:	C15H26O
Standard InCHIKey:	RGZSQWQPBWRIAQ-GJZGRUSLSA-N
Standard InCHI:	InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1
Canonical SMILES:	CC(=CCC[C@@]([C@@H]1CCC(=CC1)C)(O)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	Reference
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	UNPD*
NPO11413	Incarvillea emodi	Species	Bignoniaceae	Eukaryota	UNPD*
NPO11702	Plexaurella grisea	Species	Plexauridae	Eukaryota	UNPD*
NPO11979	Bugula neritina	Species	Bugulidae	Eukaryota	UNPD*
NPO12087	Amaioua guianensis	Species	Rubiaceae	Eukaryota	UNPD*
NPO13130	Notholaena peninsularis	Species	Pteridaceae	Eukaryota	UNPD*
NPO13296	Pinus sitchensis	Species	Pinaceae	Eukaryota	UNPD*
NPO13410	Mcneillia graminifolia	Species	Caryophyllaceae	Eukaryota	UNPD*
NPO1354	Myelochroa rhytidodes	Species	Parmeliaceae	Eukaryota	UNPD*
NPO13773	Eriogonum nudum	Species	Polygonaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	2
GI50	10
Others	1

Activity Type	# Activity
Cell Line	10
Individual Protein	1
Organism	2

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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	=	40500	nM	19199646
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	28900	nM	19199646
NPT1773	Cell Line	ME-180	Homo sapiens	GI50	=	18200	nM	19199646
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	28500	nM	19199646
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	Inhibition	<	30	%	12444669
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	155	mg/kg	11678668
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	155	mg/kg	19199646
NPT387	Cell Line	M14	Homo sapiens	GI50	=	15100	nM	19199646
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	32800	nM	19199646
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	30000	nM	19199646

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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 NPC179169 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	66
0.1-0.2	1064
0.2-0.3	9400
0.3-0.4	9890
0.4-0.5	6312
0.5-0.6	3233
0.6-0.7	788
0.7-0.8	112
0.8-0.85	15
0.85-0.9	1
0.9-0.95	2
0.95-1	6

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Similarity Score	Similarity Level	Natural Product ID
0.6721	Remote Similarity	NPC226848
0.6724	Remote Similarity	NPC165755
0.6727	Remote Similarity	NPC91962
0.6761	Remote Similarity	NPC318495
0.6761	Remote Similarity	NPC477426

Showing 1 to 5 of 200 entries

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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 NPC179169 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	86
0.1-0.2	1896
0.2-0.3	4593
0.3-0.4	1880
0.4-0.5	444
0.5-0.6	198
0.6-0.7	57
0.7-0.8	6
0.8-0.85	1
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
0.561	Remote Similarity	NPD5279	Phase 3
0.5641	Remote Similarity	NPD4822	Approved
0.5641	Remote Similarity	NPD4820	Approved
0.5641	Remote Similarity	NPD4821	Approved
0.5641	Remote Similarity	NPD4819	Approved

Showing 1 to 5 of 113 entries

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Structure

External Identifiers

PubChem CID	1201551
ChEMBL	CHEMBL519167
ZINC

Physicochemical Properties

Molecular Weight:	222.20
ALogP:	2.7502
MLogP:	3
XLogP:	4.085
# Rotatable Bonds:	9
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	16

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