NPASS Natural Product

Natural Product: NPC42060

Natural Product ID:	NPC42060
Common Name:	Ursocholanic Acid
IUPAC Name:	(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Synonyms:	5-Beta-Cholanic Acid
Molecular Formula:	C24H40O2
Standard InCHIKey:	RPKLZQLYODPWTM-LVVAJZGHSA-N
Standard InCHI:	InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
Canonical SMILES:	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)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
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	TCM_Taiwan*
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	TCMSP*
NPO29674	Lycopi herba	NA	NA	NA	TCMSP*

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Biological Activity

Activity Type	# Activity
EC50	1
Others	3

Activity Type	# Activity
Individual Protein	3
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Activity	=	92.01	%	10.1016/0960-894X(96)00092-3
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	102.67	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	98.45	%	23571415
NPT745	Individual Protein	G-protein coupled bile acid receptor 1	Homo sapiens	EC50	=	6080	nM	18307294

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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 NPC42060 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	141
0.1-0.2	1988
0.2-0.3	10947
0.3-0.4	7285
0.4-0.5	4465
0.5-0.6	3863
0.6-0.7	1751
0.7-0.8	346
0.8-0.85	59
0.85-0.9	28
0.9-0.95	7
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC31031
0.75	Intermediate Similarity	NPC472608
0.75	Intermediate Similarity	NPC243594
0.75	Intermediate Similarity	NPC110094
0.75	Intermediate Similarity	NPC26029

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 NPC42060 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	226
0.1-0.2	3148
0.2-0.3	3907
0.3-0.4	1142
0.4-0.5	328
0.5-0.6	268
0.6-0.7	109
0.7-0.8	10
0.8-0.85	15
0.85-0.9	6
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5745	Remote Similarity	NPD7900	Approved
0.5755	Remote Similarity	NPD6940	Discontinued
0.5758	Remote Similarity	NPD6052	Approved
0.5769	Remote Similarity	NPD8297	Approved
0.5769	Remote Similarity	NPD6882	Approved

Showing 1 to 5 of 200 entries

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Structure

CID42060 OpenBabel06191715372D 26 29 0 0 1 0 0 0 0 0999 V2000 -2.8016 3.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6849 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 3.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 3.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 1.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 2.9177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6861 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3727 1.9453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5293 0.4860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8432 0.4865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1646 4.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5295 1.4588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1974 4.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5603 5.5825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 1 1 1 0 0 0 16 19 1 0 0 0 0 17 23 1 1 0 0 0 18 9 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 6 0 0 0 20 24 1 6 0 0 0 21 23 1 6 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 2 1 6 0 0 0 24 3 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	92803
ChEMBL	CHEMBL429432
ZINC

Physicochemical Properties

Molecular Weight:	360.30
ALogP:	1.0957
MLogP:	3.88
XLogP:	10.348
# Rotatable Bonds:	8
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	26

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