NPASS Natural Product

Natural Product: NPC320548

Natural Product ID:	NPC320548
Common Name:	1 Alpha,24R,25-Trihydroxylcholecalciferol
IUPAC Name:	(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Synonyms:
Molecular Formula:	C27H44O4
Standard InCHIKey:	WFZKUWGUJVKMHC-UKBUZQLGSA-N
Standard InCHI:	InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC[C@H](C(O)(C)C)O)C)C)/C1
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
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota				DOI[10.1038/nbt.2488]

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Biological Activity

Activity Type	# Activity
IC50	6
Others	9

Activity Type	# Activity
Cell Line	1
Others	1
Tissue	13

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		FC	=	17		22301272
NPT6053	Cell Line	RWLeu4	Homo sapiens	IC50	=	11	nM	10.1016/S0960-894X(00)80123-7
NPT626	Tissue	Liver microsome	Homo sapiens	IC50	=	28	nM	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	IC50	=	42	nM	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	IC50	>	30000	nM	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	IC50	>	40000	nM	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	IC50	=	77	nM	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	Inhibition	=	95	%	22301272
NPT626	Tissue	Liver microsome	Homo sapiens	Inhibition	=	40	%	22301272

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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 NPC320548 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	104
0.1-0.2	738
0.2-0.3	2889
0.3-0.4	7570
0.4-0.5	9511
0.5-0.6	5561
0.6-0.7	3687
0.7-0.8	753
0.8-0.85	58
0.85-0.9	15
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7667	Intermediate Similarity	NPC475605
0.7667	Intermediate Similarity	NPC44181
0.7667	Intermediate Similarity	NPC470417
0.7667	Intermediate Similarity	NPC4574
0.7667	Intermediate Similarity	NPC212596

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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 NPC320548 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	1080
0.2-0.3	3745
0.3-0.4	2772
0.4-0.5	952
0.5-0.6	276
0.6-0.7	162
0.7-0.8	15
0.8-0.85	9
0.85-0.9	8
0.9-0.95	10
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.602	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.602	Remote Similarity	NPD7334	Approved
0.602	Remote Similarity	NPD5330	Approved
0.602	Remote Similarity	NPD4249	Approved
0.602	Remote Similarity	NPD5690	Phase 2

Showing 1 to 5 of 200 entries

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Structure

CID320548 OpenBabel06191716152D 31 33 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -3.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3175 -1.6488 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6483 -2.3920 0.0000 C 0 0 0 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 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6702 -2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 18 2 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 1 1 1 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 23 1 0 0 0 0 21 28 1 6 0 0 0 22 27 1 1 0 0 0 23 27 1 1 0 0 0 24 29 1 1 0 0 0 25 26 1 0 0 0 0 25 30 1 6 0 0 0 26 31 1 0 0 0 0 27 5 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	6446280
ChEMBL	CHEMBL3351075
ZINC

Physicochemical Properties

Molecular Weight:	432.32
ALogP:	-0.0116
MLogP:	3.99
XLogP:	5.504
# Rotatable Bonds:	14
Polar Surface Area:	80.92
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	31

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