NPASS Natural Product

Natural Product: NPC71460

Natural Product ID:	NPC71460
Common Name:	(3S,5S,10S,13R,17R)-17-((R)-1,5-Dimethyl-Hexyl)-10,13-Dimethyl-Hexadecahydro-Cyclopenta[A]Phenanthren-3-Ol
IUPAC Name:	(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms:
Molecular Formula:	C27H48O
Standard InCHIKey:	QYIXCDOBOSTCEI-QCYZZNICSA-N
Standard InCHI:	InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
Canonical SMILES:	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)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	Reference
NPO10954	Topsentia genitrix	Species	NA	Eukaryota	UNPD*
NPO11578	Aloe vera	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*
NPO11588	Astragalus sevangensis	Species	Fabaceae	Eukaryota	UNPD*
NPO12496	Elsholtzia blanda	Species	Lamiaceae	Eukaryota	UNPD*
NPO1260	Chlorosplenium aeruginosum	NA	NA	NA	UNPD*
NPO14763	Aloe ferox	Species	Asphodelaceae	Eukaryota	TM-MC*
NPO27241	Prunus tomentosa	Species	Rosaceae	Eukaryota	UNPD*
NPO2837	Aloe spicata	Species	Asphodelaceae	Eukaryota	TM-MC*
NPO29679	Lycii fructus	NA	NA	NA	TCMSP*
NPO2997	Aloe africana	Species	Xanthorrhoeaceae	Eukaryota	TM-MC*

Showing 1 to 10 of 16 entries

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Biological Activity

Activity Type	# Activity
IC50	3
Others	3

Activity Type	# Activity
Individual Protein	2
Organism	3
Protein Family	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	GI	<	50	%	22047693
NPT2215	Individual Protein	DNA polymerase alpha subunit	Homo sapiens	IC50	>	500000	nM	15369402
NPT2216	Individual Protein	DNA polymerase beta	Rattus norvegicus	IC50	>	500000	nM	15369402
NPT320	Protein Family	DNA topoisomerase II	Homo sapiens	IC50	>	500000	nM	15369402
NPT554	Organism	Candida glabrata	Candida glabrata	GI	<	50	%	22047693
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	GI	<	50	%	22047693

Showing 1 to 6 of 6 entries

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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 NPC71460 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	183
0.1-0.2	2538
0.2-0.3	11945
0.3-0.4	7282
0.4-0.5	3732
0.5-0.6	3190
0.6-0.7	1379
0.7-0.8	462
0.8-0.85	117
0.85-0.9	43
0.9-0.95	11
0.95-1	7

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Similarity Score	Similarity Level	Natural Product ID
0.7917	Intermediate Similarity	NPC185465
0.7917	Intermediate Similarity	NPC80089
0.7917	Intermediate Similarity	NPC34046
0.7917	Intermediate Similarity	NPC102708
0.7917	Intermediate Similarity	NPC65897

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 NPC71460 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	3795
0.2-0.3	3600
0.3-0.4	960
0.4-0.5	239
0.5-0.6	206
0.6-0.7	68
0.7-0.8	26
0.8-0.85	5
0.85-0.9	4
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD6899	Approved
0.56	Remote Similarity	NPD7320	Approved
0.56	Remote Similarity	NPD6881	Approved
0.5604	Remote Similarity	NPD7087	Discontinued
0.5612	Remote Similarity	NPD5141	Approved

Showing 1 to 5 of 161 entries

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Structure

CID71460 OpenBabel06191715412D 28 31 0 0 1 0 0 0 0 0999 V2000 -3.9926 6.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5325 5.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 3.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 2.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 3.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1684 4.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3441 3.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -1.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2183 1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 1.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 1.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5645 5.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 2.9204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6867 -0.9738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6876 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3758 1.9471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5316 0.4864 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8440 0.4869 0.0000 C 0 0 1 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 -2.5319 1.4602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5529 -1.4736 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 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 26 1 6 0 0 0 21 28 1 6 0 0 0 22 10 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 6 0 0 0 25 26 1 6 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	6665
ChEMBL	CHEMBL1289436
ZINC

Physicochemical Properties

Molecular Weight:	388.37
ALogP:	1.6185
MLogP:	4.32
XLogP:	11.783
# Rotatable Bonds:	11
Polar Surface Area:	20.23
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	28

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