NPASS Natural Product

Natural Product: NPC71507

Natural Product ID:	NPC71507
Common Name:	3Alpha-Hydroxyolean-5,12-Dien-27-Oic Acid
IUPAC Name:	(4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid
Synonyms:
Molecular Formula:	C30H46O3
Standard InCHIKey:	JIPGXRGBUPVACU-IBNURMDSSA-N
Standard InCHI:	InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,10,20,22-23,31H,9,11-18H2,1-7H3,(H,32,33)/t20-,22+,23+,27+,28-,29+,30+/m0/s1
Canonical SMILES:	O[C@@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2CC=C2[C@]3(CC[C@@]3([C@H]2CC(C)(C)CC3)C)C(=O)O)C)C1(C)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
NPO6947	Astilbe chinensis	Species	Saxifragaceae	Eukaryota	Rhizomes			PMID[19585998]

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Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	5

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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	IC50	>	10000	nM	9651160
NPT116	Cell Line	HL-60	Homo sapiens	IC50	>	10000	nM	DrugMatrix in vitro pharmacology data
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	10000	nM	11087478
NPT788	Cell Line	SNU1	Homo sapiens	IC50	>	10000	nM	16472241
NPT81	Cell Line	A549	Homo sapiens	IC50	>	10000	nM	9873654

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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 NPC71507 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	127
0.1-0.2	684
0.2-0.3	2907
0.3-0.4	8105
0.4-0.5	8431
0.5-0.6	4157
0.6-0.7	3780
0.7-0.8	2149
0.8-0.85	264
0.85-0.9	177
0.9-0.95	85
0.95-1	23

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Similarity Score	Similarity Level	Natural Product ID
0.8778	High Similarity	NPC148523
0.8778	High Similarity	NPC198245
0.8778	High Similarity	NPC195715
0.878	High Similarity	NPC231431
0.878	High Similarity	NPC199595

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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 NPC71507 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	139
0.1-0.2	1162
0.2-0.3	3574
0.3-0.4	2772
0.4-0.5	913
0.5-0.6	261
0.6-0.7	231
0.7-0.8	96
0.8-0.85	11
0.85-0.9	1
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6596	Remote Similarity	NPD5369	Approved
0.6596	Remote Similarity	NPD8028	Phase 2
0.66	Remote Similarity	NPD5694	Approved
0.66	Remote Similarity	NPD5693	Phase 1
0.66	Remote Similarity	NPD7637	Suspended

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Structure

NPC71507 OpenBabel07101719252D 33 37 0 0 1 0 0 0 0 0999 V2000 -0.9980 -3.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -3.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 2.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 0.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 -1.4605 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5297 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2162 1.4605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -2.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 1.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.9737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5297 0.4868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8432 0.4868 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 5.0594 1.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 2.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 2.4342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 27 1 6 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 28 1 1 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 6 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 27 5 1 1 0 0 0 28 6 1 1 0 0 0 29 30 1 6 0 0 0 30 24 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	44236362
ChEMBL	CHEMBL557099
ZINC

Physicochemical Properties

Molecular Weight:	454.34
ALogP:	2.5361
MLogP:	4.43
XLogP:	8.406
# Rotatable Bonds:	10
Polar Surface Area:	57.53
# H-Bond Aceptor:	3
# H-Bond Donor:	2
# Rings:	5
# Heavy Atoms:	33

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