NPASS Natural Product

Natural Product: NPC71152

Natural Product ID:	NPC71152
Common Name:	8Alpha-Acetoxyelemol
IUPAC Name:	[(1R,2R,4R,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate
Synonyms:	8Alpha-Acetoxyelemol
Molecular Formula:	C17H28O3
Standard InCHIKey:	OVOINWQJBHVFGP-ANQUJSFKSA-N
Standard InCHI:	InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m1/s1
Canonical SMILES:	C=C[C@@]1(C)C[C@@H](OC(=O)C)[C@@H](C[C@@H]1C(=C)C)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	Isolation Part	Collection Location	Collection Time	Reference
NPO10386	Mundulea chapelieri	Species	Fabaceae	Eukaryota	bark	an elevation of 850 m (17�17�25�?'S; 48�40�30�?� E), Toamasina, Madagascar	2002-JAN	PMID[15043430]
NPO14197	Patrinia scabra	Species	Caprifoliaceae	Eukaryota				UNPD*
NPO14502	Pogonolepis muelleriana	Species	Asteraceae	Eukaryota				UNPD*
NPO9663	Artemisia igniaria	Species	Asteraceae	Eukaryota				UNPD*

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	17	ug/ml	15043430

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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 NPC71152 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	79
0.1-0.2	795
0.2-0.3	3520
0.3-0.4	10483
0.4-0.5	6354
0.5-0.6	4549
0.6-0.7	4188
0.7-0.8	906
0.8-0.85	14
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
0.7412	Intermediate Similarity	NPC185638
0.7412	Intermediate Similarity	NPC471219
0.7416	Intermediate Similarity	NPC78580
0.7416	Intermediate Similarity	NPC211238
0.7416	Intermediate Similarity	NPC23621

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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 NPC71152 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	111
0.1-0.2	1456
0.2-0.3	4009
0.3-0.4	2417
0.4-0.5	677
0.5-0.6	274
0.6-0.7	210
0.7-0.8	7
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
0.6076	Remote Similarity	NPD371	Approved
0.6076	Remote Similarity	NPD5325	Clinical (unspecified phase)
0.6082	Remote Similarity	NPD5210	Approved
0.6082	Remote Similarity	NPD4629	Approved
0.6087	Remote Similarity	NPD3574	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	44566708
ChEMBL	CHEMBL500608
ZINC

Physicochemical Properties

Molecular Weight:	280.20
ALogP:	1.8236
MLogP:	3
XLogP:	3.999
# Rotatable Bonds:	11
Polar Surface Area:	46.53
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	20

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