NPASS Natural Product

Natural Product: NPC470904

Natural Product ID:	NPC470904
Common Name:	Cephalostatin 16
IUPAC Name:
Synonyms:	Cephalostatin 16
Molecular Formula:	C54H74N2O10
Standard InCHIKey:	BTYKYELOCDEYNL-SEUYVTEWSA-N
Standard InCHI:	InChI=1S/C54H74N2O10/c1-27-32-13-14-33-34-12-10-30-18-38-40(22-48(30,7)51(34,61)24-42(58)50(32,33)26-64-54(27)43(59)23-45(3,4)66-54)56-37-17-29-9-11-31-35(47(29,6)21-39(37)55-38)19-41(57)49(8)36(31)20-44-53(49,62)28(2)52(65-44)16-15-46(5,60)25-63-52/h14,20,27-32,34-35,41,43-44,57,59-62H,9-13,15-19,21-26H2,1-8H3/t27-,28-,29+,30+,31-,32-,34+,35+,41-,43-,44+,46+,47+,48+,49-,50-,51-,52+,53-,54+/m1/s1
Canonical SMILES:	O[C@@H]1C[C@H]2[C@H](C3=C[C@H]4[C@]([C@@]13C)(O)[C@H](C)[C@@]1(O4)CC[C@](CO1)(C)O)CC[C@@H]1[C@]2(C)Cc2nc3C[C@@H]4CC[C@@H]5[C@]([C@]4(Cc3nc2C1)C)(O)CC(=O)[C@]12C5=CC[C@@H]2[C@H]([C@]2(OC1)OC(C[C@H]2O)(C)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO25585	Cephalodiscus gilchristi	Species	Cephalodiscidae	Eukaryota			1990	PMID[26042639]

Biological Activity

Activity Type	# Activity
ED50	2
GI50	7

Activity Type	# Activity
Cell Line	7
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT168	Cell Line	P388	Mus musculus	ED50	<	0.001	ug/ml	DrugMatrix in vivo data: Pathology
NPT3804	Cell Line	Human Tumor Cell lines		GI50	~	1	nM	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		GI50	=	0.44	nM	17107790
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.64	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	1.1	nM	14738376
NPT168	Cell Line	P388	Mus musculus	ED50	<	1.1	nM	26110443
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	12	nM	23327905
NPT2	Others	Unspecified		GI50	=	0.6	nM	17938185
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	5.2	nM	18004816

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 NPC470904 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID
		NPC

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC470904 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC470904 OpenBabel07101718282D 66 78 0 0 1 0 0 0 0 0999 V2000 0.2262 -2.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2782 5.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2318 8.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1393 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 0.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4592 4.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 5.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2733 5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 -3.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -3.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8350 8.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9215 8.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 3.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0054 3.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2133 6.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2733 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5395 7.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5169 -1.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.6091 6.2046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4073 4.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6752 -0.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1393 5.4309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4680 -2.2382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0772 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -1.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1393 4.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0054 5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 2.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 1.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8714 4.4309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2111 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2078 7.0136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6441 7.9962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2733 3.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8092 -0.0691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8714 5.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2111 -1.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9432 -0.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8170 7.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.6145 6.1000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4073 1.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6752 2.4309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7374 3.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -0.0691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.6386 7.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 0.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0213 5.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6260 6.5949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -0.2819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9509 7.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 33 2 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 17 29 1 0 0 0 0 17 37 1 0 0 0 0 18 30 1 0 0 0 0 18 38 1 0 0 0 0 19 35 1 0 0 0 0 19 41 1 0 0 0 0 20 36 2 0 0 0 0 20 44 1 0 0 0 0 21 39 1 0 0 0 0 21 47 1 0 0 0 0 22 40 1 0 0 0 0 22 48 1 0 0 0 0 23 43 1 0 0 0 0 23 45 1 0 0 0 0 24 42 1 0 0 0 0 24 51 1 0 0 0 0 25 46 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 27 54 1 6 0 0 0 28 52 1 6 0 0 0 28 53 1 0 0 0 0 29 47 1 1 0 0 0 30 48 1 1 0 0 0 31 11 1 6 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 50 1 1 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 6 0 0 0 35 47 1 1 0 0 0 36 49 1 0 0 0 0 37 39 2 0 0 0 0 37 56 1 0 0 0 0 38 40 1 0 0 0 0 38 55 2 0 0 0 0 39 55 1 0 0 0 0 40 56 2 0 0 0 0 41 49 1 1 0 0 0 41 57 1 0 0 0 0 42 50 1 0 0 0 0 42 58 2 0 0 0 0 43 54 1 1 0 0 0 43 59 1 0 0 0 0 44 53 1 1 0 0 0 44 65 1 0 0 0 0 45 66 1 0 0 0 0 46 5 1 6 0 0 0 46 60 1 0 0 0 0 47 6 1 1 0 0 0 48 51 1 6 0 0 0 49 53 1 6 0 0 0 50 26 1 1 0 0 0 51 61 1 6 0 0 0 52 16 1 6 0 0 0 52 63 1 0 0 0 0 52 65 1 0 0 0 0 53 62 1 6 0 0 0 54 64 1 1 0 0 0 54 66 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	71717873
ChEMBL	CHEMBL2304376
ZINC

Physicochemical Properties

Molecular Weight:	910.53
ALogP:
MLogP:	6.08
XLogP:	3.189
# Rotatable Bonds:	13
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	5
# Rings:	0
# Heavy Atoms:	66

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
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