NPASS Natural Product

Natural Product: NPC93744

Natural Product ID:	NPC93744
Common Name:	22Beta-Senecioyloxy-3-Oxo-Olean-12-En-28-Oic Acid
IUPAC Name:	(4R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-4-(3-methylbut-2-enoyloxy)-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C35H52O5
Standard InCHIKey:	VYPAPFHUHDWCBI-QQAPFUPGSA-N
Standard InCHI:	InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-30(3,4)19-23-22-10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-34(25,9)33(22,8)16-17-35(23,27)29(38)39/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27+,32-,33+,34+,35-/m0/s1
Canonical SMILES:	CC(=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2[C@]1(CC[C@@]1(C2=CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C1(C)C)C)C(=O)O)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
NPO14027	Dacryodes normandii	Species	Burseraceae	Eukaryota	UNPD*
NPO14201	Riccia fluitans	Species	Ricciaceae	Eukaryota	UNPD*
NPO1859	Lantana camara	Species	Verbenaceae	Eukaryota	HerDing*
NPO1859	Lantana camara	Species	Verbenaceae	Eukaryota	TCMID*
NPO6388	Mulguraea tridens	Species	Verbenaceae	Eukaryota	UNPD*
NPO6708	Cordia multispicata	Species	Cordiaceae	Eukaryota	HerDing*
NPO6708	Cordia multispicata	Species	Cordiaceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
GI50	118
IC50	4
Others	591

Activity Type	# Activity
Cell Line	673
Others	39
Protein Complex	1

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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	LC50	<	100000	nM	23644211
NPT111	Cell Line	K562	Homo sapiens	TGI	<	100000	nM	23644211
NPT111	Cell Line	K562	Homo sapiens	TGI	>	100000	nM	23644211
NPT111	Cell Line	K562	Homo sapiens	GI50	=	3470	nM	23644211
NPT111	Cell Line	K562	Homo sapiens	GI50	=	3467.37	nM	23644211
NPT111	Cell Line	K562	Homo sapiens	Activity	=	15	%	23644211
NPT111	Cell Line	K562	Homo sapiens	Activity	=	75	%	23644211
NPT111	Cell Line	K562	Homo sapiens	Activity	=	95	%	23644211
NPT111	Cell Line	K562	Homo sapiens	Activity	=	116	%	23644211
NPT111	Cell Line	K562	Homo sapiens	LC50	>	100000	nM	23644211

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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 NPC93744 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	155
0.1-0.2	756
0.2-0.3	2601
0.3-0.4	4868
0.4-0.5	9863
0.5-0.6	5277
0.6-0.7	4267
0.7-0.8	2718
0.8-0.85	299
0.85-0.9	68
0.9-0.95	13
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8247	Intermediate Similarity	NPC46441
0.8247	Intermediate Similarity	NPC210037
0.8247	Intermediate Similarity	NPC51486
0.8247	Intermediate Similarity	NPC120968
0.8247	Intermediate Similarity	NPC290614

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 NPC93744 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	156
0.1-0.2	1227
0.2-0.3	3247
0.3-0.4	2808
0.4-0.5	1096
0.5-0.6	329
0.6-0.7	196
0.7-0.8	95
0.8-0.85	2
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6538	Remote Similarity	NPD5363	Approved
0.6542	Remote Similarity	NPD5207	Approved
0.6552	Remote Similarity	NPD4729	Approved
0.6552	Remote Similarity	NPD5128	Approved
0.6552	Remote Similarity	NPD4730	Approved

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Structure

CID93744 OpenBabel06191715432D 40 44 0 0 1 0 0 0 0 0999 V2000 -4.9702 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9634 -4.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9634 2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8284 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7986 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -2.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7986 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6567 -1.9130 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6567 0.9565 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8284 -0.4783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3135 0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -1.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9702 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 -3.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 1.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8284 -0.4783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4851 -1.4348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1419 1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -2.8696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 0.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 -0.9565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1419 -1.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 31 1 0 0 0 0 8 33 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 32 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 6 0 0 0 24 31 1 0 0 0 0 24 32 1 1 0 0 0 25 32 1 1 0 0 0 25 34 1 0 0 0 0 26 31 1 0 0 0 0 26 36 2 0 0 0 0 27 35 1 1 0 0 0 27 40 1 0 0 0 0 28 37 2 0 0 0 0 28 40 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 32 7 1 1 0 0 0 33 34 1 1 0 0 0 34 9 1 1 0 0 0 35 29 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	15560077
ChEMBL	CHEMBL2413418
ZINC

Physicochemical Properties

Molecular Weight:	552.38
ALogP:	3.9451
MLogP:	4.76
XLogP:	8.611
# Rotatable Bonds:	14
Polar Surface Area:	80.67
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	5
# Heavy Atoms:	40

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