NPASS Natural Product

Natural Product: NPC118519

Natural Product ID:	NPC118519
Common Name:	3Beta,6Beta,19Alpha-Trihydroxyurs-12-En-28-Oic Acid
IUPAC Name:	(1R,2R,4aS,6aR,6aS,6bR,8R,8aR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Synonyms:
Molecular Formula:	C30H48O5
Standard InCHIKey:	JPGOJQJBPLCRQP-HUVCIBQSSA-N
Standard InCHI:	InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
Canonical SMILES:	O[C@@H]1C[C@]2(C)[C@@H]([C@@]3([C@@H]1C(C)(C)[C@@H](O)CC3)C)CC=C1[C@@]2(C)CC[C@@]2([C@H]1[C@](C)(O)[C@@H](CC2)C)C(=O)O
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
NPO26547	Uncaria tomentosa	Species	Rubiaceae	Eukaryota				PMID[1919590]

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Biological Activity

Activity Type	# Activity
Others	5

Activity Type	# Activity
Cell Line	1
Organism	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1452	Cell Line	C8166	Homo sapiens	TC50	=	2	ug/ml	20041704
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	0	%	17070063
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	Activity	=	1	%	20232858
NPT2517	Organism	Human rhinovirus 1B	Human rhinovirus 1B	Activity	=	100	%	21144756
NPT338	Organism	Sindbis virus	Sindbis virus	Activity	=	100	%	PubChem BioAssay data set

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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 NPC118519 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	135
0.1-0.2	741
0.2-0.3	2867
0.3-0.4	6799
0.4-0.5	9209
0.5-0.6	4325
0.6-0.7	3683
0.7-0.8	2584
0.8-0.85	271
0.85-0.9	88
0.9-0.95	135
0.95-1	52

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Similarity Score	Similarity Level	Natural Product ID
0.8864	High Similarity	NPC477579
0.8864	High Similarity	NPC56588
0.8876	High Similarity	NPC474511
0.8876	High Similarity	NPC1753
0.8913	High Similarity	NPC474727

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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 NPC118519 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	146
0.1-0.2	1240
0.2-0.3	3526
0.3-0.4	2727
0.4-0.5	939
0.5-0.6	241
0.6-0.7	220
0.7-0.8	109
0.8-0.85	8
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
0.661	Remote Similarity	NPD6059	Approved
0.661	Remote Similarity	NPD6054	Approved
0.6612	Remote Similarity	NPD6336	Discontinued
0.6612	Remote Similarity	NPD6616	Approved
0.6632	Remote Similarity	NPD3617	Approved

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Structure

NPC118519 OpenBabel07101718182D 35 39 0 0 1 0 0 0 0 0999 V2000 -2.5331 -4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 -3.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -2.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 -3.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8444 -1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 1.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 -0.4875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3775 0.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6887 -1.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6887 0.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3775 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8444 -0.4875 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 -1.6887 -2.9250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5331 -1.4625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8444 2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3775 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 5 27 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 26 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 6 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 1 0 0 0 20 26 1 1 0 0 0 20 28 1 0 0 0 0 21 25 1 0 0 0 0 21 32 1 1 0 0 0 22 29 1 6 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 1 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 26 4 1 1 0 0 0 27 28 1 1 0 0 0 28 6 1 1 0 0 0 29 7 1 1 0 0 0 29 35 1 0 0 0 0 30 24 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	10838721
ChEMBL	CHEMBL517004
ZINC

Physicochemical Properties

Molecular Weight:	488.35
ALogP:	0.2784
MLogP:	4.21
XLogP:	4.904
# Rotatable Bonds:	12
Polar Surface Area:	97.99
# H-Bond Aceptor:	5
# H-Bond Donor:	4
# Rings:	5
# Heavy Atoms:	35

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