NPASS Natural Product

Natural Product: NPC469948

Natural Product ID:	NPC469948
Common Name:	19-Hydroxy-Cholest-4-En-3-One
IUPAC Name:	(8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-13-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Synonyms:
Molecular Formula:	C27H44O2
Standard InCHIKey:	NEAWXZAJJSEFKS-IPFNAZMPSA-N
Standard InCHI:	InChI=1S/C27H44O2/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t19-,22+,23-,24+,25+,26-,27-/m1/s1
Canonical SMILES:	OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)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
NPO33255	peyssonnelia sp.	Species	Peyssonneliaceae	Eukaryota				PMID[21036050]

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Biological Activity

Activity Type	# Activity
IC50	7

Activity Type	# Activity
Cell Line	6
Others	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1900	Cell Line	DU-4475	Homo sapiens	IC50	=	1000	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	=	15630	nM	24411199
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	1960	nM	19097799
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	20950	nM	24411199
NPT784	Cell Line	MDA-MB-468	Homo sapiens	IC50	=	3990	nM	25338180
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	22330	nM	24411199
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	5050	nM	24411199

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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 NPC469948 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	109
0.1-0.2	684
0.2-0.3	3077
0.3-0.4	8660
0.4-0.5	7816
0.5-0.6	4295
0.6-0.7	3658
0.7-0.8	2087
0.8-0.85	355
0.85-0.9	100
0.9-0.95	38
0.95-1	10

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Similarity Score	Similarity Level	Natural Product ID
0.8353	Intermediate Similarity	NPC470046
0.8353	Intermediate Similarity	NPC83569
0.837	Intermediate Similarity	NPC18509
0.837	Intermediate Similarity	NPC43747
0.837	Intermediate Similarity	NPC190554

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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 NPC469948 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	124
0.1-0.2	1121
0.2-0.3	3689
0.3-0.4	2814
0.4-0.5	858
0.5-0.6	211
0.6-0.7	121
0.7-0.8	156
0.8-0.85	52
0.85-0.9	8
0.9-0.95	7
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7108	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7108	Intermediate Similarity	NPD5360	Phase 3
0.7113	Intermediate Similarity	NPD7901	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD7900	Approved
0.713	Intermediate Similarity	NPD6274	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC469948 OpenBabel07101718192D 29 32 0 0 1 0 0 0 0 0999 V2000 5.7633 5.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 6.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8363 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 2.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 4.4543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 4.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 3.5032 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 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 5.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 2.7601 0.0000 C 0 0 2 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 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 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 2.5981 1.5000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 28 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 29 2 0 0 0 0 22 9 1 6 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 1 0 0 0 24 26 1 1 0 0 0 25 27 1 1 0 0 0 26 4 1 1 0 0 0 27 17 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	13941354
ChEMBL	CHEMBL1289867
ZINC

Physicochemical Properties

Molecular Weight:	400.33
ALogP:	1.1203
MLogP:	4.21
XLogP:	8.746
# Rotatable Bonds:	11
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	29

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