NPASS Natural Product

Natural Product: NPC44063

Natural Product ID:	NPC44063
Common Name:	Prednisolone Acetate
IUPAC Name:	[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Synonyms:	Econopred; Flo-Pred; Meticortelone; Omnipred; Pred Forte; Pred Fte; Pred Mild; Prednisolone acetate; Sterane; Ultracortenol
Molecular Formula:	C23H30O6
Standard InCHIKey:	LRJOMUJRLNCICJ-JZYPGELDSA-N
Standard InCHI:	InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
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
NPO8101	Rehmannia glutinosa	Species	Orobanchaceae	Eukaryota				TM-MC*

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Biological Activity

Activity Type	# Activity
AC50	3
Others	2
Potency	28

Activity Type	# Activity
Cell Line	1
Individual Protein	13
Organism	3
Others	14
Uncleic Acid	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT1417	Individual Protein	Transcriptional regulator ERG	Homo sapiens	Potency	6309.6	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	51.7	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	41.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	149.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	1068.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	237.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	115.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	326.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	25929	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	11883.2	nM	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 NPC44063 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	152
0.1-0.2	786
0.2-0.3	2907
0.3-0.4	5894
0.4-0.5	9421
0.5-0.6	4451
0.6-0.7	4276
0.7-0.8	2652
0.8-0.85	300
0.85-0.9	46
0.9-0.95	3
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8113	Intermediate Similarity	NPC195290
0.8113	Intermediate Similarity	NPC477915
0.8113	Intermediate Similarity	NPC473424
0.8113	Intermediate Similarity	NPC473163
0.8113	Intermediate Similarity	NPC185530

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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 NPC44063 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	163
0.1-0.2	1256
0.2-0.3	3594
0.3-0.4	2667
0.4-0.5	911
0.5-0.6	228
0.6-0.7	146
0.7-0.8	82
0.8-0.85	35
0.85-0.9	37
0.9-0.95	18
0.95-1	24

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.695	Remote Similarity	NPD7239	Suspended
0.697	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6991	Remote Similarity	NPD7632	Discontinued
0.6992	Remote Similarity	NPD7503	Approved
0.7019	Intermediate Similarity	NPD1694	Approved

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Structure

CID44063 OpenBabel06191715372D 29 32 0 0 1 0 0 0 0 0999 V2000 2.7718 1.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5287 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -2.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0548 -1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 -1.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 -0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2132 -3.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 2.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -2.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -2.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -1.9447 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8430 -1.4585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5278 -0.4857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0006 0.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 -1.4580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3708 -1.9442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8427 -0.4862 0.0000 C 0 0 2 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 2.2507 3.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -3.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 0.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 1.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 2.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 24 2 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 15 25 2 0 0 0 0 16 5 1 1 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 6 0 0 0 18 20 1 0 0 0 0 18 26 1 6 0 0 0 19 23 1 0 0 0 0 19 27 2 0 0 0 0 20 21 1 6 0 0 0 21 2 1 6 0 0 0 22 23 1 1 0 0 0 23 28 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	5834
ChEMBL	CHEMBL1152
ZINC

Physicochemical Properties

Molecular Weight:	402.20
ALogP:	-0.4786
MLogP:	3.33
XLogP:	1.332
# Rotatable Bonds:	9
Polar Surface Area:	100.9
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	4
# Heavy Atoms:	29

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