NPASS Natural Product

Natural Product: NPC471557

Natural Product ID:	NPC471557
Common Name:	Cephalostatin 13
IUPAC Name:
Synonyms:	Cephalostatin 13
Molecular Formula:	C54H76N2O13
Standard InCHIKey:	ZZWDNFAHBZOHKA-PXTNZQIYSA-N
Standard InCHI:	InChI=1S/C54H76N2O13/c1-24-51(64)41(66-53(24)39(61)20-45(3,22-57)68-53)17-32-28-11-9-26-13-34-36(19-47(26,5)30(28)15-37(59)49(32,51)7)55-35-14-27-10-12-29-31(48(27,6)44(63)43(35)56-34)16-38(60)50(8)33(29)18-42-52(50,65)25(2)54(67-42)40(62)21-46(4,23-58)69-54/h17-18,24-31,37-42,44,57-65H,9-16,19-23H2,1-8H3/t24-,25-,26-,27-,28+,29+,30-,31-,37+,38+,39+,40+,41-,42-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/m0/s1
Canonical SMILES:	OC[C@]1(C)C[C@H]([C@]2(O1)O[C@@H]1[C@@]([C@@H]2C)(O)[C@@]2(C(=C1)[C@@H]1CC[C@@H]3[C@]([C@H]1C[C@H]2O)(C)Cc1c(C3)nc2c(n1)C[C@H]1[C@@]([C@H]2O)(C)[C@H]2C[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]2CC1)C)C)O
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
NPT2	Others	Unspecified		GI50	=	470	nM	10096871
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	370	nM	PubChem BioAssay data set
NPT4461	Cell Line	Panel (Carcinoma cell lines)	Homo sapiens	ED50	=	0.046	ug/ml	22938151
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	290	nM	26295746
NPT2	Others	Unspecified		GI50	=	310	nM	19691309
NPT168	Cell Line	P388	Mus musculus	ED50	=	47.9	nM	19651906
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	1100	nM	10.1007/s00044-012-0363-9
NPT4461	Cell Line	Panel (Carcinoma cell lines)	Homo sapiens	GI50	>	1000	nM	18955514
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	340	nM	10.1584/jpestics.16.93

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 NPC471557 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 NPC471557 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

NPC471557 OpenBabel07101718312D 69 81 0 0 1 0 0 0 0 0999 V2000 14.1120 7.8781 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 17.0663 8.5962 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 12.4755 6.7226 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 11.1502 2.8090 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 12.0162 3.3090 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 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 11.1502 5.8090 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 13.8333 4.5000 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 16.9109 7.1180 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 16.1152 8.9052 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 14.4210 6.9271 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 12.0162 4.3090 0.0000 C 0 0 2 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 11.1502 4.8090 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 12.8822 4.8090 0.0000 C 0 0 0 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 12.0162 6.3090 0.0000 C 0 0 2 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 16.3232 6.3090 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 14.4210 5.3090 0.0000 C 0 0 1 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 16.3232 7.9271 0.0000 C 0 0 2 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 12.8822 5.8090 0.0000 C 0 0 1 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 13.8333 6.1180 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 15.3721 6.6180 0.0000 C 0 0 2 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 16.8584 9.5743 0.0000 O 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 12.0162 7.3090 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 16.6322 5.3580 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 5.9540 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2455 6.9271 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 15.3721 5.6180 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 15.3721 7.6180 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 24 1 0 0 0 0 2 25 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 27 1 0 0 0 0 14 35 1 0 0 0 0 15 30 1 0 0 0 0 15 37 1 0 0 0 0 16 31 1 0 0 0 0 16 38 1 0 0 0 0 17 32 2 0 0 0 0 17 41 1 0 0 0 0 18 33 2 0 0 0 0 18 42 1 0 0 0 0 19 36 1 0 0 0 0 19 47 1 0 0 0 0 20 39 1 0 0 0 0 20 45 1 0 0 0 0 21 40 1 0 0 0 0 21 46 1 0 0 0 0 22 45 1 0 0 0 0 22 57 1 0 0 0 0 23 46 1 0 0 0 0 23 58 1 0 0 0 0 24 51 1 6 0 0 0 24 53 1 0 0 0 0 25 52 1 6 0 0 0 25 54 1 0 0 0 0 26 47 1 1 0 0 0 27 48 1 1 0 0 0 28 11 1 6 0 0 0 28 30 1 0 0 0 0 28 32 1 0 0 0 0 29 12 1 6 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 47 1 1 0 0 0 31 48 1 1 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 34 36 2 0 0 0 0 34 56 1 0 0 0 0 35 43 1 0 0 0 0 35 55 2 0 0 0 0 36 55 1 0 0 0 0 37 49 1 1 0 0 0 37 59 1 0 0 0 0 38 50 1 1 0 0 0 38 60 1 0 0 0 0 39 53 1 1 0 0 0 39 61 1 0 0 0 0 40 54 1 1 0 0 0 40 62 1 0 0 0 0 41 51 1 1 0 0 0 41 66 1 0 0 0 0 42 52 1 1 0 0 0 42 67 1 0 0 0 0 43 44 1 0 0 0 0 43 56 2 0 0 0 0 44 48 1 6 0 0 0 44 63 1 0 0 0 0 45 3 1 1 0 0 0 45 68 1 0 0 0 0 46 4 1 1 0 0 0 46 69 1 0 0 0 0 47 5 1 1 0 0 0 48 6 1 1 0 0 0 49 51 1 6 0 0 0 50 52 1 6 0 0 0 51 64 1 6 0 0 0 52 65 1 6 0 0 0 53 66 1 1 0 0 0 53 68 1 0 0 0 0 54 67 1 1 0 0 0 54 69 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21774831
ChEMBL	CHEMBL256953
ZINC

Physicochemical Properties

Molecular Weight:	960.53
ALogP:
MLogP:	5.75
XLogP:	0.421
# Rotatable Bonds:	19
Polar Surface Area:
# H-Bond Aceptor:	15
# H-Bond Donor:	9
# Rings:	0
# Heavy Atoms:	69

Download Data

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General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
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