NPASS Natural Product

Natural Product: NPC473416

Natural Product ID:	NPC473416
Common Name:	Cephalostatin 10
IUPAC Name:
Synonyms:	Cephalostatin 10
Molecular Formula:	C55H76N2O12
Standard InCHIKey:	MSXVESDTBCFMQK-OMBRQITQSA-N
Standard InCHI:	InChI=1S/C55H76N2O12/c1-26-31-14-15-32-33-13-11-28-16-36-38(20-48(28,6)52(33,63)23-40(60)51(31,32)25-66-54(26)41(61)21-46(3,4)68-54)56-37-17-29-10-12-30-34(49(29,7)45(65-9)44(37)57-36)18-39(59)50(8)35(30)19-43-53(50,64)27(2)55(67-43)42(62)22-47(5,24-58)69-55/h15,19,26-31,33-34,39,41-43,45,58-59,61-64H,10-14,16-18,20-25H2,1-9H3/t26-,27-,28-,29-,30+,31+,33-,34-,39+,41+,42+,43-,45-,47-,48-,49-,50+,51+,52+,53+,54+,55-/m0/s1
Canonical SMILES:	CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@]([C@]4(Cc3nc2C[C@H]2[C@@]1(C)[C@H]1C[C@@H](O)[C@]3(C(=C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)O[C@](C[C@H]3O)(C)CO)[C@@H]1CC2)C)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	6

Activity Type	# Activity
Cell Line	6
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		GI50	=	0.7	nM	16441083
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.6	nM	1955884
NPT2	Others	Unspecified		GI50	=	1.3	nM	17196388
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	1.4	nM	24461297
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	8.5	nM	26422131
NPT168	Cell Line	P388	Mus musculus	ED50	=	3.2	nM	24625088
NPT168	Cell Line	P388	Mus musculus	ED50	=	3	ug/ml	17194835
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	3.7	nM	9249977

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 NPC473416 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 NPC473416 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

NPC473416 OpenBabel07101718222D 69 81 0 0 1 0 0 0 0 0999 V2000 14.9922 7.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2334 10.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3199 9.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2841 5.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4210 5.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8333 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4181 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1070 9.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1502 5.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1391 6.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0412 7.0962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9511 0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2841 3.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0880 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3559 3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.8333 6.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.8822 4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 4.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2219 2.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4899 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8200 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5521 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0162 6.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2116 8.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 2.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8200 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 2.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1289 9.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2841 4.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0880 3.3090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4899 1.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.8822 5.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1502 4.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5388 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2980 7.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6861 4.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6861 2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4863 -1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 7.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0776 7.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2841 5.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3470 7.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 8.5085 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 26 1 0 0 0 0 2 27 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 6 48 1 0 0 0 0 8 50 1 0 0 0 0 9 65 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 32 2 0 0 0 0 16 28 1 0 0 0 0 16 36 1 0 0 0 0 17 29 1 0 0 0 0 17 37 1 0 0 0 0 18 34 1 0 0 0 0 18 39 1 0 0 0 0 19 35 2 0 0 0 0 19 43 1 0 0 0 0 20 38 1 0 0 0 0 20 48 1 0 0 0 0 21 41 1 0 0 0 0 21 46 1 0 0 0 0 22 42 1 0 0 0 0 22 47 1 0 0 0 0 23 40 1 0 0 0 0 23 52 1 0 0 0 0 24 47 1 0 0 0 0 24 58 1 0 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 54 1 1 0 0 0 27 53 1 6 0 0 0 27 55 1 0 0 0 0 28 48 1 1 0 0 0 29 49 1 1 0 0 0 30 12 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 51 1 1 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 6 0 0 0 34 49 1 1 0 0 0 35 50 1 0 0 0 0 36 38 2 0 0 0 0 36 57 1 0 0 0 0 37 44 1 0 0 0 0 37 56 2 0 0 0 0 38 56 1 0 0 0 0 39 50 1 1 0 0 0 39 59 1 0 0 0 0 40 51 1 0 0 0 0 40 60 2 0 0 0 0 41 54 1 1 0 0 0 41 61 1 0 0 0 0 42 55 1 1 0 0 0 42 62 1 0 0 0 0 43 53 1 1 0 0 0 43 67 1 0 0 0 0 44 45 1 0 0 0 0 44 57 2 0 0 0 0 45 49 1 6 0 0 0 45 65 1 0 0 0 0 46 68 1 0 0 0 0 47 5 1 1 0 0 0 47 69 1 0 0 0 0 48 52 1 6 0 0 0 49 7 1 1 0 0 0 50 53 1 6 0 0 0 51 25 1 1 0 0 0 52 63 1 6 0 0 0 53 64 1 6 0 0 0 54 66 1 6 0 0 0 54 68 1 0 0 0 0 55 67 1 1 0 0 0 55 69 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10373697
ChEMBL	CHEMBL421638
ZINC

Physicochemical Properties

Molecular Weight:	956.54
ALogP:
MLogP:	5.97
XLogP:	1.703
# Rotatable Bonds:	17
Polar Surface Area:
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	69

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs