NPASS Natural Product

Natural Product: NPC471445

Natural Product ID:	NPC471445
Common Name:	Cephalostatin 5
IUPAC Name:
Synonyms:	Cephalostatin 5
Molecular Formula:	C53H70N2O10
Standard InCHIKey:	LGTUILLWESZTJO-IPMDYIBQSA-N
Standard InCHI:	InChI=1S/C53H70N2O10/c1-24-30-15-38(57)43-29-12-10-27-14-35-36(19-48(27,6)31(29)16-39(44(30)43)62-53(24)45(60)25(2)46(3,4)64-53)54-34-13-26-9-11-28-32(49(26,7)20-37(34)55-35)17-40(58)50(8)33(28)18-42-51(50,61)22-52(63-42)41(59)21-47(5,23-56)65-52/h16,18,24-28,30,32,38,40-42,45,56-61H,9-15,17,19-23H2,1-8H3/t24-,25-,26-,27-,28+,30+,32-,38+,40+,41+,42-,45+,47-,48-,49-,50+,51+,52-,53?/m0/s1
Canonical SMILES:	OC[C@]1(C)C[C@H]([C@@]2(O1)C[C@]1([C@@H](O2)C=C2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1nc3C[C@@H]4CCc5c([C@]4(Cc3nc1C2)C)cc1c2c5[C@H](O)C[C@@H]2[C@@H](C2(O1)OC([C@H]([C@H]2O)C)(C)C)C)O)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	=	330	nM	10650093
NPT2	Others	Unspecified		GI50	=	100	nM	25815139
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	120	nM	17938185
NPT168	Cell Line	P388	Mus musculus	ED50	=	42.5	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	440	nM	18484774
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	340	nM	19425589
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	150	nM	17353251

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 NPC471445 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 NPC471445 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

NPC471445 OpenBabel07101718202D 65 77 0 0 1 0 0 0 0 0999 V2000 -0.6684 -0.3891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9563 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 16.3154 -7.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8225 -5.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0139 -6.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -5.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -4.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -5.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -2.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 -6.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3716 -4.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4924 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 -5.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8615 -8.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9594 -7.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3154 -6.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -0.9275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8225 -3.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6264 -4.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5546 -4.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8943 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -1.7348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7603 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 -5.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4206 -5.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 -4.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 -3.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -4.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -3.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8943 -1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 -6.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9105 -7.8528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9594 -5.5438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0283 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 -2.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4493 -7.3528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6264 -3.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8225 -4.5438 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4206 -6.0438 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.3716 -6.3528 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9105 -6.8528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2244 -3.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2244 -5.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.1814 -7.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 -4.3039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 -7.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1015 -8.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 -0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7839 -7.1618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9105 -5.8528 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 14.8615 -6.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 3 46 1 0 0 0 0 4 46 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 12 29 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 27 1 0 0 0 0 14 35 1 0 0 0 0 15 38 1 0 0 0 0 16 31 2 0 0 0 0 16 39 1 0 0 0 0 17 32 1 0 0 0 0 17 40 1 0 0 0 0 18 33 2 0 0 0 0 18 42 1 0 0 0 0 19 36 1 0 0 0 0 19 48 1 0 0 0 0 20 37 1 0 0 0 0 20 49 1 0 0 0 0 21 41 1 0 0 0 0 21 47 1 0 0 0 0 22 51 1 0 0 0 0 23 47 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 24 53 1 6 0 0 0 25 2 1 1 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 49 1 6 0 0 0 27 48 1 6 0 0 0 28 11 1 1 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 43 2 0 0 0 0 30 15 1 6 0 0 0 30 44 1 0 0 0 0 31 48 1 0 0 0 0 32 49 1 6 0 0 0 33 50 1 0 0 0 0 34 37 1 0 0 0 0 34 54 2 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 54 1 0 0 0 0 37 55 2 0 0 0 0 38 43 1 0 0 0 0 38 57 1 6 0 0 0 39 44 2 0 0 0 0 39 62 1 0 0 0 0 40 50 1 6 0 0 0 40 58 1 0 0 0 0 41 52 1 1 0 0 0 41 59 1 0 0 0 0 42 51 1 6 0 0 0 42 63 1 0 0 0 0 43 44 1 0 0 0 0 45 53 1 1 0 0 0 45 60 1 0 0 0 0 46 64 1 0 0 0 0 47 5 1 1 0 0 0 47 65 1 0 0 0 0 48 6 1 6 0 0 0 49 7 1 6 0 0 0 50 51 1 1 0 0 0 51 61 1 1 0 0 0 52 22 1 6 0 0 0 52 63 1 0 0 0 0 52 65 1 0 0 0 0 53 62 1 0 0 0 0 53 64 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448203
ChEMBL	CHEMBL248197
ZINC

Physicochemical Properties

Molecular Weight:	894.50
ALogP:
MLogP:	5.97
XLogP:	2.434
# Rotatable Bonds:	15
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	65

Download Data

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