NPASS Natural Product

Natural Product: NPC184049

Natural Product ID:	NPC184049
Common Name:	Spathulenol
IUPAC Name:	(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol
Synonyms:	(+)-Spathulenol; Spathulenol; Spatulenol
Molecular Formula:	C15H24O
Standard InCHIKey:	FRMCCTDTYSRUBE-BGPZULBFSA-N
Standard InCHI:	InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
Canonical SMILES:	C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(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
NPO10001	Gnidia subcordata	Species	Thymelaeaceae	Eukaryota	UNPD*
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	TM-MC*
NPO10957	Cladosiphon okamuranus	Species	Chordariaceae	Eukaryota	UNPD*
NPO10969	Epimedium sagittatum	Species	Berberidaceae	Eukaryota	UNPD*
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	TM-MC*
NPO11413	Incarvillea emodi	Species	Bignoniaceae	Eukaryota	UNPD*
NPO11438	Angelica gigas	Species	Apiaceae	Eukaryota	TM-MC*
NPO11474	Ligusticum jeholense	Species	Apiaceae	Eukaryota	TM-MC*
NPO11702	Plexaurella grisea	Species	Plexauridae	Eukaryota	UNPD*
NPO11763	Cyperus capitatus	Species	Cyperaceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
ED50	19
Others	4

Activity Type	# Activity
Cell Line	15
Individual Protein	2
Organism	2
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	1517737
NPT1034	Cell Line	Lu1	Homo sapiens	ED50	>	20	ug/ml	7931367
NPT133	Cell Line	ZR-75-1	Homo sapiens	ED50	>	20	ug/ml	1517737
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	>	20	ug/ml	1517737
NPT147	Cell Line	SK-MEL-2	Homo sapiens	ED50	=	6.3	ug/ml	7931367
NPT168	Cell Line	P388	Mus musculus	ED50	>	20	ug/ml	1517737
NPT168	Cell Line	P388	Mus musculus	ED50	>	20	ug/ml	7931367
NPT176	Organism	Artemia salina	Artemia salina	LC50	<	3	ppm	10.1016/S0305-1978(98)00131-8
NPT1851	Cell Line	Col2	Homo sapiens	ED50	>	20	ug/ml	1517737
NPT1851	Cell Line	Col2	Homo sapiens	ED50	>	20	ug/ml	7931367

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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 NPC184049 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	81
0.1-0.2	2308
0.2-0.3	13513
0.3-0.4	6559
0.4-0.5	5621
0.5-0.6	2313
0.6-0.7	435
0.7-0.8	46
0.8-0.85	10
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.64	Remote Similarity	NPC7382
0.64	Remote Similarity	NPC206875
0.64	Remote Similarity	NPC25511
0.64	Remote Similarity	NPC62657
0.64	Remote Similarity	NPC192638

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 NPC184049 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	119
0.1-0.2	3502
0.2-0.3	4101
0.3-0.4	943
0.4-0.5	291
0.5-0.6	164
0.6-0.7	38
0.7-0.8	3
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
0.5625	Remote Similarity	NPD1346	Approved
0.5632	Remote Similarity	NPD7524	Approved
0.5632	Remote Similarity	NPD7750	Discontinued
0.5634	Remote Similarity	NPD1145	Discontinued
0.5645	Remote Similarity	NPD386	Approved

Showing 1 to 5 of 73 entries

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Structure

External Identifiers

PubChem CID	92231
ChEMBL	CHEMBL518542
ZINC

Physicochemical Properties

Molecular Weight:	220.18
ALogP:	1.7158
MLogP:	3
XLogP:	4.157
# Rotatable Bonds:	4
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	16

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