NPASS Natural Product

Natural Product: NPC473457

Natural Product ID:	NPC473457
Common Name:	Cephalostatin 17
IUPAC Name:
Synonyms:	Cephalostatin 17
Molecular Formula:	C54H74N2O11
Standard InCHIKey:	BVGDPXVMSLWVOD-ZSWUGTRRSA-N
Standard InCHI:	InChI=1S/C54H74N2O11/c1-26-31-13-14-32-33-12-10-29-16-37-39(20-48(29,7)51(33,62)23-41(59)50(31,32)25-64-53(26)42(60)21-45(3,4)66-53)56-36-15-28-9-11-30-34(47(28,6)19-38(36)55-37)17-40(58)49(8)35(30)18-44-52(49,63)27(2)54(65-44)43(61)22-46(5,24-57)67-54/h14,18,26-31,33-34,40,42-44,57-58,60-63H,9-13,15-17,19-25H2,1-8H3/t26-,27+,28+,29+,30-,31-,33-,34+,40-,42-,43-,44+,46+,47+,48+,49-,50-,51-,52-,53+,54+/m1/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@@]2(O)CC(=O)[C@]34C(=CC[C@@H]4[C@H]([C@]4(OC3)OC(C[C@H]4O)(C)C)C)[C@H]2CC1)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	1
GI50	6

Activity Type	# Activity
Cell Line	5
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	0.43	nM	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		GI50	=	0.36	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.46	nM	25497963
NPT168	Cell Line	P388	Mus musculus	ED50	=	4.4	nM	19651906
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	3.3	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	2.7	nM	17194827
NPT2	Others	Unspecified		GI50	=	0.58	nM	18809945

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 NPC473457 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 NPC473457 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

NPC473457 OpenBabel07101718322D 67 79 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 5.0880 2.3090 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 2.8966 0.8955 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 5.9540 4.8090 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 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 5.9540 2.8090 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 2 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 5.0880 4.3090 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 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 2 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 6.8200 4.3090 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 3.3090 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 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 5.0880 3.3090 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 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 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 2.8090 0.0000 N 0 0 0 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 -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 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 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 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 2 0 0 0 0 15 28 1 0 0 0 0 15 36 1 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 17 34 1 0 0 0 0 17 40 1 0 0 0 0 18 35 2 0 0 0 0 18 44 1 0 0 0 0 19 38 1 0 0 0 0 19 47 1 0 0 0 0 20 39 1 0 0 0 0 20 48 1 0 0 0 0 21 42 1 0 0 0 0 21 45 1 0 0 0 0 22 43 1 0 0 0 0 22 46 1 0 0 0 0 23 41 1 0 0 0 0 23 51 1 0 0 0 0 24 46 1 0 0 0 0 24 57 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 6 0 0 0 27 52 1 6 0 0 0 27 54 1 0 0 0 0 28 47 1 1 0 0 0 29 48 1 1 0 0 0 30 11 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 50 1 1 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 1 0 0 0 34 47 1 1 0 0 0 35 49 1 0 0 0 0 36 38 2 0 0 0 0 36 56 1 0 0 0 0 37 39 1 0 0 0 0 37 55 2 0 0 0 0 38 55 1 0 0 0 0 39 56 2 0 0 0 0 40 49 1 1 0 0 0 40 58 1 0 0 0 0 41 50 1 0 0 0 0 41 59 2 0 0 0 0 42 53 1 1 0 0 0 42 60 1 0 0 0 0 43 54 1 1 0 0 0 43 61 1 0 0 0 0 44 52 1 1 0 0 0 44 65 1 0 0 0 0 45 66 1 0 0 0 0 46 5 1 1 0 0 0 46 67 1 0 0 0 0 47 6 1 1 0 0 0 48 51 1 6 0 0 0 49 52 1 6 0 0 0 50 25 1 1 0 0 0 51 62 1 6 0 0 0 52 63 1 6 0 0 0 53 64 1 1 0 0 0 53 66 1 0 0 0 0 54 65 1 1 0 0 0 54 67 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448249
ChEMBL	CHEMBL438157
ZINC

Physicochemical Properties

Molecular Weight:	926.53
ALogP:
MLogP:	5.97
XLogP:	2.159
# Rotatable Bonds:	15
Polar Surface Area:
# H-Bond Aceptor:	13
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	67

Download Data

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