NPASS Natural Product

Natural Product: NPC251235

Natural Product ID:	NPC251235
Common Name:	Cephalostatin 14
IUPAC Name:
Synonyms:	Cephalostatin 14
Molecular Formula:	C54H72N2O12
Standard InCHIKey:	HDXIKQGPMMNJIT-OXWLBRLASA-N
Standard InCHI:	InChI=1S/C54H72N2O12/c1-25-30-16-43-54(66-43)49(30,24-64-52(25)40(60)21-44(3,4)67-52)39(59)18-37-47(7)20-36-34(14-28(47)11-12-50(37,54)62)55-35-19-46(6)27(13-33(35)56-36)9-10-29-31(46)15-38(58)48(8)32(29)17-42-51(48,63)26(2)53(65-42)41(61)22-45(5,23-57)68-53/h17-18,25-31,38,40-43,57-58,60-63H,9-16,19-24H2,1-8H3/t25-,26+,27+,28+,29-,30-,31+,38-,40-,41-,42+,43+,45+,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)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[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
NPT2	Others	Unspecified		GI50	=	35	nM	23691978
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	32	nM	24479418
NPT2	Others	Unspecified		GI50	=	35	nM	17107790
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	28	nM	24461297
NPT168	Cell Line	P388	Mus musculus	ED50	=	4.4	nM	22985027
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	130	nM	1453177
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	80	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 NPC251235 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 NPC251235 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

NPC251235 OpenBabel07101718182D 68 81 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 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 -0.0388 5.5436 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 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 0.4612 4.6776 0.0000 C 0 0 2 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 -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 1.4557 4.5731 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 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 2 26 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 50 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 37 2 0 0 0 0 18 39 1 0 0 0 0 19 35 1 0 0 0 0 19 46 1 0 0 0 0 20 36 1 0 0 0 0 20 47 1 0 0 0 0 21 40 1 0 0 0 0 21 44 1 0 0 0 0 22 41 1 0 0 0 0 22 45 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 52 1 1 0 0 0 26 51 1 1 0 0 0 26 53 1 0 0 0 0 27 46 1 6 0 0 0 28 47 1 6 0 0 0 29 10 1 1 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 49 1 6 0 0 0 31 46 1 6 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 47 1 0 0 0 0 37 50 1 0 0 0 0 38 48 1 6 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 52 1 1 0 0 0 40 60 1 0 0 0 0 41 53 1 1 0 0 0 41 61 1 0 0 0 0 42 51 1 6 0 0 0 42 65 1 0 0 0 0 43 54 1 6 0 0 0 43 66 1 0 0 0 0 44 67 1 0 0 0 0 45 5 1 1 0 0 0 45 68 1 0 0 0 0 46 6 1 6 0 0 0 47 7 1 6 0 0 0 48 51 1 1 0 0 0 49 54 1 6 0 0 0 50 54 1 1 0 0 0 50 62 1 0 0 0 0 51 63 1 1 0 0 0 52 64 1 1 0 0 0 52 67 1 0 0 0 0 53 65 1 1 0 0 0 53 68 1 0 0 0 0 54 66 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448275
ChEMBL	CHEMBL269336
ZINC

Physicochemical Properties

Molecular Weight:	940.51
ALogP:
MLogP:	5.86
XLogP:	0.363
# 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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