NPASS Natural Product

Natural Product: NPC258961

Natural Product ID:	NPC258961
Common Name:	Cephalostatin 15
IUPAC Name:
Synonyms:	Cephalostatin 15
Molecular Formula:	C55H74N2O12
Standard InCHIKey:	QJKIJCMBSFDTKP-DTDLNFBHSA-N
Standard InCHI:	InChI=1S/C55H74N2O12/c1-25-31-17-43-55(67-43)50(31,24-65-53(25)44(62)26(2)45(4,5)68-53)40(60)19-38-48(8)21-37-35(15-29(48)12-13-51(38,55)63)56-36-20-47(7)28(14-34(36)57-37)10-11-30-32(47)16-39(59)49(9)33(30)18-42-52(49,64)27(3)54(66-42)41(61)22-46(6,23-58)69-54/h18-19,25-32,39,41-44,58-59,61-64H,10-17,20-24H2,1-9H3/t25-,26+,27+,28+,29+,30-,31-,32+,39-,41-,42+,43+,44-,46+,47+,48+,49-,50+,51+,52-,53+,54+,55+/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)C2=CC(=O)[C@]34[C@@]5([C@@]2(CC1)O)O[C@H]5C[C@@H]4[C@H]([C@]1(OC3)OC([C@H]([C@H]1O)C)(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
NPT2	Others	Unspecified		GI50	=	63	nM	23691978
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	68	nM	24479418
NPT2	Others	Unspecified		GI50	=	50	nM	17107790
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	45	nM	19650652
NPT168	Cell Line	P388	Mus musculus	ED50	=	26.2	nM	26110443
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	140	nM	1453177
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	63	nM	9249977

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 NPC258961 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 NPC258961 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

NPC258961 OpenBabel07101718282D 69 82 0 0 1 0 0 0 0 0999 V2000 -1.9021 3.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 6.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8300 -4.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 5.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4950 -3.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1935 -2.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0412 -4.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4950 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 2.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 3.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0388 5.5436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1391 -3.1399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0021 0.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8060 -0.5219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7342 -0.5219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 2.2872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8682 -1.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6002 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 -2.5219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0901 -3.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1391 -1.5219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4612 4.6776 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0169 5.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6290 -3.3309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0021 -0.5219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8060 0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6002 -2.0219 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2079 1.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0739 0.4781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.5513 -2.3309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2079 3.9344 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0901 -2.8309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4041 -1.0219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3610 -3.3309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7342 -3.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 3.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2811 -4.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 4.5731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9635 -3.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.6254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0901 -1.8309 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 -1.1215 4.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0412 -2.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 3 27 1 0 0 0 0 4 45 1 0 0 0 0 5 45 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 51 1 0 0 0 0 14 28 1 0 0 0 0 14 34 1 0 0 0 0 15 29 1 0 0 0 0 15 35 1 0 0 0 0 16 32 1 0 0 0 0 16 39 1 0 0 0 0 17 31 1 0 0 0 0 17 43 1 0 0 0 0 18 33 2 0 0 0 0 18 42 1 0 0 0 0 19 38 2 0 0 0 0 19 40 1 0 0 0 0 20 36 1 0 0 0 0 20 47 1 0 0 0 0 21 37 1 0 0 0 0 21 48 1 0 0 0 0 22 41 1 0 0 0 0 22 46 1 0 0 0 0 23 46 1 0 0 0 0 23 58 1 0 0 0 0 24 50 1 0 0 0 0 24 65 1 0 0 0 0 25 31 1 0 0 0 0 25 53 1 1 0 0 0 26 2 1 1 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 52 1 1 0 0 0 27 54 1 0 0 0 0 28 47 1 6 0 0 0 29 48 1 6 0 0 0 30 11 1 1 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 50 1 6 0 0 0 32 47 1 6 0 0 0 33 49 1 0 0 0 0 34 36 2 0 0 0 0 34 57 1 0 0 0 0 35 37 1 0 0 0 0 35 56 2 0 0 0 0 36 56 1 0 0 0 0 37 57 2 0 0 0 0 38 48 1 0 0 0 0 38 51 1 0 0 0 0 39 49 1 6 0 0 0 39 59 1 0 0 0 0 40 50 1 0 0 0 0 40 60 2 0 0 0 0 41 54 1 1 0 0 0 41 61 1 0 0 0 0 42 52 1 6 0 0 0 42 66 1 0 0 0 0 43 55 1 6 0 0 0 43 67 1 0 0 0 0 44 53 1 1 0 0 0 44 62 1 0 0 0 0 45 68 1 0 0 0 0 46 6 1 1 0 0 0 46 69 1 0 0 0 0 47 7 1 6 0 0 0 48 8 1 6 0 0 0 49 52 1 1 0 0 0 50 55 1 6 0 0 0 51 55 1 1 0 0 0 51 63 1 0 0 0 0 52 64 1 1 0 0 0 53 65 1 1 0 0 0 53 68 1 0 0 0 0 54 66 1 1 0 0 0 54 69 1 0 0 0 0 55 67 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448263
ChEMBL	CHEMBL429496
ZINC

Physicochemical Properties

Molecular Weight:	954.52
ALogP:
MLogP:	5.97
XLogP:	0.66
# Rotatable Bonds:	16
Polar Surface Area:
# H-Bond Aceptor:	14
# H-Bond Donor:	6
# 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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