NPASS Natural Product

Natural Product: NPC145879

Natural Product ID:	NPC145879
Common Name:	7-Oxositosterol
IUPAC Name:	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Synonyms:
Molecular Formula:	C29H48O2
Standard InCHIKey:	ICFXJOAKQGDRCT-ZIHMWMKCSA-N
Standard InCHI:	InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Canonical SMILES:	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)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
NPO10464	Epipedobates anthonyi	Species	Dendrobatidae	Eukaryota	UNPD*
NPO10468	Ficus beecheyana	Species	Ficidae	Eukaryota	UNPD*
NPO10544	Centaurea napifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO10619	Berberis fremontii	Species	Berberidaceae	Eukaryota	UNPD*
NPO10901	Tessaria dodoneaefolia	Species	Asteraceae	Eukaryota	UNPD*
NPO11012	Knema attenuata	Species	Myristicaceae	Eukaryota	UNPD*
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	UNPD*
NPO1150	Juncus effusus	Species	Juncaceae	Eukaryota	TCMID*
NPO11822	Antitrogus consanguineus	Species	Scarabaeidae	Eukaryota	UNPD*
NPO11824	Thermothelomyces thermophila	Species	Chaetomiaceae	Eukaryota	UNPD*

Showing 1 to 10 of 169 entries

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Biological Activity

Activity Type	# Activity
IC50	6
MIC	1
Others	10

Activity Type	# Activity
Cell Line	9
Organism	1
Others	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	48000	nM	20931970
NPT2	Others	Unspecified		Inhibition	=	22.56	%	18163582
NPT2	Others	Unspecified		Inhibition	=	7.48	%	18163582
NPT2	Others	Unspecified		Activity	=	11.5	%	11678656
NPT2	Others	Unspecified		Activity	=	42.8	%	11678656
NPT2	Others	Unspecified		Activity	=	71.5	%	11678656
NPT2	Others	Unspecified		Activity	=	100	%	11678656
NPT2	Others	Unspecified		IC50	>	20	ug/ml	23511021
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	20	ug/ml	23511021
NPT80	Cell Line	Raji	Homo sapiens	Activity	=	60	%	11678656

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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 NPC145879 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	113
0.1-0.2	695
0.2-0.3	2937
0.3-0.4	8259
0.4-0.5	7989
0.5-0.6	4198
0.6-0.7	3809
0.7-0.8	2193
0.8-0.85	489
0.85-0.9	136
0.9-0.95	46
0.95-1	25

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Similarity Score	Similarity Level	Natural Product ID
0.8523	High Similarity	NPC77168
0.8523	High Similarity	NPC250592
0.8523	High Similarity	NPC77263
0.8523	High Similarity	NPC102414
0.8523	High Similarity	NPC84271

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 NPC145879 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	126
0.1-0.2	1107
0.2-0.3	3684
0.3-0.4	2818
0.4-0.5	850
0.5-0.6	214
0.6-0.7	132
0.7-0.8	156
0.8-0.85	51
0.85-0.9	15
0.9-0.95	6
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7222	Intermediate Similarity	NPD6274	Approved
0.7228	Intermediate Similarity	NPD5091	Approved
0.7229	Intermediate Similarity	NPD5360	Phase 3
0.7229	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.7241	Intermediate Similarity	NPD6117	Approved

Showing 1 to 5 of 200 entries

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Structure

CID145879 OpenBabel06191715502D 31 34 0 0 1 0 0 0 0 0999 V2000 -4.1294 5.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1284 2.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5911 2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 3.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 2.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 3.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0006 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 2.9258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1289 3.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6907 -0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8454 0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8451 0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 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 1.6905 0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8456 1.4631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2462 -1.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 -1.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 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 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 19 4 1 1 0 0 0 19 23 1 0 0 0 0 20 7 1 6 0 0 0 21 28 1 0 0 0 0 22 30 1 6 0 0 0 23 29 1 6 0 0 0 24 27 1 0 0 0 0 24 29 1 6 0 0 0 25 27 1 0 0 0 0 25 28 1 6 0 0 0 26 31 2 0 0 0 0 27 26 1 1 0 0 0 28 5 1 6 0 0 0 29 6 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	160608
ChEMBL	CHEMBL254780
ZINC

Physicochemical Properties

Molecular Weight:	428.37
ALogP:	1.0285
MLogP:	4.43
XLogP:	9.499
# Rotatable Bonds:	13
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	31

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