NPASS Natural Product

Natural Product: NPC471558

Natural Product ID:	NPC471558
Common Name:	Cephalostatin 7
IUPAC Name:
Synonyms:	Cephalostatin 7
Molecular Formula:	C53H74N2O11
Standard InCHIKey:	MQQWDJVBMQSXMK-NTTLTFHJSA-N
Standard InCHI:	InChI=1S/C53H74N2O11/c1-26-52(62)43(65-53(26)41(59)22-45(3,24-56)66-53)19-34-30-11-9-28-15-36-38(21-47(28,5)32(30)17-40(58)49(34,52)7)55-35-14-27-8-10-29-31(46(27,4)20-37(35)54-36)16-39(57)48(6)33(29)18-42-51(48,61)23-50(64-42)13-12-44(2,60)25-63-50/h18-19,26-32,39-43,56-62H,8-17,20-25H2,1-7H3/t26-,27-,28-,29+,30+,31-,32-,39+,40+,41+,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-/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@@](C2)(C)[C@H]2C[C@@H](O)[C@]3(C(=C[C@H]4[C@]3(O)C[C@]3(O4)CC[C@](CO3)(C)O)[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	8
GI50	27

Activity Type	# Activity
Cell Line	29
Organism	2
Others	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT116	Cell Line	HL-60	Homo sapiens	GI50	<	0.1	nM	17958396
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	<	0.1	nM	17958396
NPT399	Cell Line	SF-295	Homo sapiens	GI50	<	0.1	nM	17958396
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	<	0.1	nM	17958396
NPT2	Others	Unspecified		GI50	=	48	nM	10096871
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	8.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		GI50	=	5	nM	DrugMatrix in vivo data: Pathology
NPT168	Cell Line	P388	Mus musculus	GI50	<	0.1	nM	22652254
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	470	nM	23807823
NPT116	Cell Line	HL-60	Homo sapiens	GI50	=	25	nM	24900219
NPT81	Cell Line	A549	Homo sapiens	GI50	=	138	nM	24900219
NPT605	Organism	Homo sapiens	Homo sapiens	ED50	=	0.052	nM	24900219
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.0001	nM	21570837
NPT306	Cell Line	PC-3	Homo sapiens	ED50	=	0.0021	nM	21570837
NPT2	Others	Unspecified		ED50	=	0.41	nM	21570837
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	30	nM	24900219
NPT376	Cell Line	A498	Homo sapiens	ED50	=	0.00055	nM	24900219
NPT81	Cell Line	A549	Homo sapiens	ED50	=	3.00E-05	nM	21524573
NPT605	Organism	Homo sapiens	Homo sapiens	ED50	=	38	nM	21517059
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	50	nM	25920564
NPT2	Others	Unspecified		GI50	<	0.1	nM	16038546
NPT4859	Cell Line	NCI		GI50	=	16	nM	20045651
NPT517	Cell Line	Panel NCI-60 (60 carcinoma cell lines)	Homo sapiens	GI50	=	50	nM	20045651
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	=	480	nM	20045651
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	27	nM	20045651
NPT399	Cell Line	SF-295	Homo sapiens	GI50	=	11	nM	20045651
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	271	nM	24507923
NPT306	Cell Line	PC-3	Homo sapiens	GI50	=	23	nM	24507923
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	=	7.9	nM	24507923
NPT376	Cell Line	A498	Homo sapiens	GI50	=	31	nM	24507923
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	=	37	nM	24507923
NPT380	Cell Line	U-251	Homo sapiens	GI50	<	0.1	nM	22871217
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	110	nM	10.1584/jpestics.16.93
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	<	0.1	nM	20695427
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	<	0.1	nM	20695427

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 NPC471558 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 NPC471558 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

NPC471558 OpenBabel07101718312D 66 78 0 0 1 0 0 0 0 0999 V2000 -1.2601 0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9847 -7.8981 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 -17.0947 -6.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2856 -6.2113 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 -5.9540 -2.8090 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 -14.4210 -6.9271 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 -16.0766 -8.2003 0.0000 C 0 0 0 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 -6.8200 -3.3090 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 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 -16.9901 -7.7936 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 -15.3721 -6.6180 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 -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 -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 1.2601 -2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3969 -8.7071 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 -15.2676 -7.6126 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 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 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 14 27 1 0 0 0 0 14 35 1 0 0 0 0 15 28 1 0 0 0 0 15 36 1 0 0 0 0 16 31 1 0 0 0 0 16 39 1 0 0 0 0 17 32 1 0 0 0 0 17 40 1 0 0 0 0 18 33 2 0 0 0 0 18 42 1 0 0 0 0 19 34 2 0 0 0 0 19 43 1 0 0 0 0 20 37 1 0 0 0 0 20 46 1 0 0 0 0 21 38 1 0 0 0 0 21 47 1 0 0 0 0 22 41 1 0 0 0 0 22 45 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 45 1 0 0 0 0 24 56 1 0 0 0 0 25 44 1 0 0 0 0 25 63 1 0 0 0 0 26 52 1 6 0 0 0 26 53 1 0 0 0 0 27 46 1 1 0 0 0 28 47 1 1 0 0 0 29 10 1 6 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 11 1 6 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 46 1 1 0 0 0 32 47 1 1 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 35 37 2 0 0 0 0 35 55 1 0 0 0 0 36 38 1 0 0 0 0 36 54 2 0 0 0 0 37 54 1 0 0 0 0 38 55 2 0 0 0 0 39 48 1 1 0 0 0 39 57 1 0 0 0 0 40 49 1 1 0 0 0 40 58 1 0 0 0 0 41 53 1 1 0 0 0 41 59 1 0 0 0 0 42 51 1 1 0 0 0 42 64 1 0 0 0 0 43 52 1 1 0 0 0 43 65 1 0 0 0 0 44 2 1 6 0 0 0 44 60 1 0 0 0 0 45 3 1 1 0 0 0 45 66 1 0 0 0 0 46 4 1 1 0 0 0 47 5 1 1 0 0 0 48 51 1 6 0 0 0 49 52 1 6 0 0 0 50 13 1 1 0 0 0 50 63 1 0 0 0 0 50 64 1 0 0 0 0 51 61 1 6 0 0 0 52 62 1 6 0 0 0 53 65 1 1 0 0 0 53 66 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448143
ChEMBL	CHEMBL256973
ZINC

Physicochemical Properties

Molecular Weight:	914.53
ALogP:
MLogP:	5.86
XLogP:	2.129
# Rotatable Bonds:	15
Polar Surface Area:
# H-Bond Aceptor:	13
# H-Bond Donor:	7
# Rings:	0
# Heavy Atoms:	66

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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