NPASS Natural Product

Natural Product: NPC473433

Natural Product ID:	NPC473433
Common Name:	Cephalostatin 3
IUPAC Name:
Synonyms:	Cephalostatin 3
Molecular Formula:	C55H76N2O11
Standard InCHIKey:	RRIQAWNFJSPGFF-IATHBUGBSA-N
Standard InCHI:	InChI=1S/C55H76N2O11/c1-26-32-14-15-33-34-13-11-30-17-38-40(21-49(30,8)52(34,63)23-42(60)51(32,33)25-65-54(26)45(62)27(2)46(4,5)67-54)57-37-16-29-10-12-31-35(48(29,7)20-39(37)56-38)18-41(59)50(9)36(31)19-44-53(50,64)28(3)55(66-44)43(61)22-47(6,24-58)68-55/h15,19,26-32,34-35,41,43-45,58-59,61-64H,10-14,16-18,20-25H2,1-9H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44-,45+,47-,48-,49-,50+,51+,52+,53+,54+,55-/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@]34C(=CC[C@@H]4[C@@H]([C@@]4(OC3)OC([C@H]([C@H]4O)C)(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	=	0.032	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		GI50	=	0.043	nM	10650093
NPT2	Others	Unspecified		GI50	=	0.096	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	0.16	nM	17938185
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	0.58	nM	19425589
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	0.043	nM	18004816
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.0001	nM	19969457

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 NPC473433 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 NPC473433 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

NPC473433 OpenBabel07101718222D 68 80 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 14.8502 9.8357 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 -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 14.1070 9.1666 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 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 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 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 -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 14.2116 8.1720 0.0000 C 0 0 2 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 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 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 -1.2601 2.2601 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 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 3 28 1 0 0 0 0 4 46 1 0 0 0 0 5 46 1 0 0 0 0 8 49 1 0 0 0 0 9 50 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 30 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 2 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 17 30 1 0 0 0 0 17 38 1 0 0 0 0 18 35 1 0 0 0 0 18 41 1 0 0 0 0 19 36 2 0 0 0 0 19 44 1 0 0 0 0 20 39 1 0 0 0 0 20 48 1 0 0 0 0 21 40 1 0 0 0 0 21 49 1 0 0 0 0 22 43 1 0 0 0 0 22 47 1 0 0 0 0 23 42 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 65 1 0 0 0 0 26 32 1 0 0 0 0 26 54 1 1 0 0 0 27 2 1 1 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 53 1 6 0 0 0 28 55 1 0 0 0 0 29 48 1 1 0 0 0 30 49 1 1 0 0 0 31 12 1 6 0 0 0 31 35 1 0 0 0 0 31 36 1 0 0 0 0 32 51 1 1 0 0 0 33 34 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 6 0 0 0 35 48 1 1 0 0 0 36 50 1 0 0 0 0 37 39 2 0 0 0 0 37 57 1 0 0 0 0 38 40 1 0 0 0 0 38 56 2 0 0 0 0 39 56 1 0 0 0 0 40 57 2 0 0 0 0 41 50 1 1 0 0 0 41 59 1 0 0 0 0 42 51 1 0 0 0 0 42 60 2 0 0 0 0 43 55 1 1 0 0 0 43 61 1 0 0 0 0 44 53 1 1 0 0 0 44 66 1 0 0 0 0 45 54 1 1 0 0 0 45 62 1 0 0 0 0 46 67 1 0 0 0 0 47 6 1 1 0 0 0 47 68 1 0 0 0 0 48 7 1 1 0 0 0 49 52 1 6 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 65 1 6 0 0 0 54 67 1 0 0 0 0 55 66 1 1 0 0 0 55 68 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	23426344
ChEMBL	CHEMBL430030
ZINC

Physicochemical Properties

Molecular Weight:	940.54
ALogP:
MLogP:	6.08
XLogP:	2.456
# Rotatable Bonds:	16
Polar Surface Area:
# H-Bond Aceptor:	13
# 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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