NPASS Natural Product

Natural Product: NPC473382

Natural Product ID:	NPC473382
Common Name:	Cephalostatin 4
IUPAC Name:
Synonyms:	Cephalostatin 4
Molecular Formula:	C54H74N2O12
Standard InCHIKey:	SEQUCTGXHCVPLA-NJFSKYJNSA-N
Standard InCHI:	InChI=1S/C54H74N2O12/c1-25-30-16-43-52(65-43)37-12-10-28-14-34-36(19-47(28,7)50(37,62)22-39(59)49(30,52)24-64-53(25)40(60)20-44(3,4)67-53)56-33-13-27-9-11-29-31(46(27,6)18-35(33)55-34)15-38(58)48(8)32(29)17-42-51(48,63)26(2)54(66-42)41(61)21-45(5,23-57)68-54/h17,25-31,37-38,40-43,57-58,60-63H,9-16,18-24H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,37+,38+,40+,41+,42-,43+,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@@](C2)(C)[C@@]2(O)CC(=O)[C@]34[C@]5([C@@H]2CC1)O[C@@H]5C[C@@H]4[C@@H]([C@@]1(OC3)OC(C[C@H]1O)(C)C)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	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	=	43	nM	10.1016/j.cropro.2012.04.001
NPT2	Others	Unspecified		GI50	=	36	nM	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		GI50	=	39	nM	25497963
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	31	nM	25211032
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	21	nM	18426954
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.0001	nM	22871217
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	44	nM	22037378

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 NPC473382 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 NPC473382 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

NPC473382 OpenBabel07101719162D 68 81 0 0 1 0 0 0 0 0999 V2000 -15.7489 -6.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1797 -8.7012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8407 -7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0982 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8091 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2427 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1846 -3.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 -1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2427 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9082 -7.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9536 -4.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 0.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9305 -5.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8094 -5.7166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8789 0.6105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9654 -2.9634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0982 -1.9756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2545 -1.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.6040 -4.7504 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1099 -1.4817 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3990 -1.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6763 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3872 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6763 -1.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3872 -2.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8091 -2.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2545 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8091 -4.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4143 -7.1116 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9395 1.2931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8789 -0.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.6040 -3.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.8745 -7.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 0.7992 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9654 -1.9756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0982 -2.9634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3990 -0.4939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6646 -4.4451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9536 -3.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4595 -0.1887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6646 -3.4573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.0753 -6.3776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9395 0.3052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5318 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 -3.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 0.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 0.9878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8091 -5.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4319 -7.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 1.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0982 -3.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0402 0.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1359 -6.0723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.8699 -2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9395 -0.6826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.9777 -6.7793 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 25 1 0 0 0 0 2 26 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 12 37 1 0 0 0 0 13 27 1 0 0 0 0 13 33 1 0 0 0 0 14 28 1 0 0 0 0 14 34 1 0 0 0 0 15 31 1 0 0 0 0 15 38 1 0 0 0 0 16 30 1 0 0 0 0 16 43 1 0 0 0 0 17 32 2 0 0 0 0 17 42 1 0 0 0 0 18 35 1 0 0 0 0 18 46 1 0 0 0 0 19 36 1 0 0 0 0 19 47 1 0 0 0 0 20 40 1 0 0 0 0 20 44 1 0 0 0 0 21 41 1 0 0 0 0 21 45 1 0 0 0 0 22 39 1 0 0 0 0 22 50 1 0 0 0 0 23 45 1 0 0 0 0 23 57 1 0 0 0 0 24 49 1 0 0 0 0 24 64 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 1 0 0 0 26 51 1 6 0 0 0 26 54 1 0 0 0 0 27 46 1 1 0 0 0 28 47 1 1 0 0 0 29 11 1 6 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 49 1 1 0 0 0 31 46 1 1 0 0 0 32 48 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 36 1 0 0 0 0 34 55 2 0 0 0 0 35 55 1 0 0 0 0 36 56 2 0 0 0 0 37 50 1 6 0 0 0 37 52 1 0 0 0 0 38 48 1 1 0 0 0 38 58 1 0 0 0 0 39 49 1 0 0 0 0 39 59 2 0 0 0 0 40 53 1 6 0 0 0 40 60 1 0 0 0 0 41 54 1 6 0 0 0 41 61 1 0 0 0 0 42 51 1 1 0 0 0 42 66 1 0 0 0 0 43 52 1 6 0 0 0 43 65 1 0 0 0 0 44 67 1 0 0 0 0 45 5 1 6 0 0 0 45 68 1 0 0 0 0 46 6 1 1 0 0 0 47 50 1 6 0 0 0 48 51 1 6 0 0 0 49 52 1 1 0 0 0 50 62 1 6 0 0 0 51 63 1 6 0 0 0 52 65 1 1 0 0 0 53 64 1 1 0 0 0 53 67 1 0 0 0 0 54 66 1 6 0 0 0 54 68 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23426345
ChEMBL	CHEMBL404389
ZINC

Physicochemical Properties

Molecular Weight:	942.52
ALogP:
MLogP:	5.86
XLogP:	1.267
# Rotatable Bonds:	15
Polar Surface Area:
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	68

Download Data

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