NPASS Natural Product

Natural Product: NPC473370

Natural Product ID:	NPC473370
Common Name:	Cephalostatin 11
IUPAC Name:
Synonyms:	Cephalostatin 11
Molecular Formula:	C55H76N2O11
Standard InCHIKey:	HJTADJIVGZRTHF-KAEMZFDESA-N
Standard InCHI:	InChI=1S/C55H76N2O11/c1-26-32-14-15-33-30-13-11-29-17-38-45(46(64-9)50(29,7)35(30)19-41(60)52(32,33)25-65-54(26)42(61)22-47(3,4)67-54)57-37-16-28-10-12-31-34(49(28,6)21-39(37)56-38)18-40(59)51(8)36(31)20-44-53(51,63)27(2)55(66-44)43(62)23-48(5,24-58)68-55/h15,20,26-32,34-35,40,42-44,46,58-59,61-63H,10-14,16-19,21-25H2,1-9H3/t26-,27+,28+,29+,30+,31-,32-,34+,35+,40-,42-,43-,44+,46+,48+,49+,50+,51-,52-,53-,54+,55+/m1/s1
Canonical SMILES:	CO[C@H]1c2nc3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(Cc3nc2C[C@H]2[C@@]1(C)[C@H]1CC(=O)[C@]34C(=CC[C@@H]4[C@H]([C@]4(OC3)OC(C[C@H]4O)(C)C)C)[C@@H]1CC2)C)C[C@H]([C@]1(C5=C[C@H]2[C@]1(O)[C@@H]([C@]1(O2)O[C@](C[C@H]1O)(C)CO)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	2
GI50	6

Activity Type	# Activity
Cell Line	6
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		GI50	=	6.3	nM	10096871
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	5.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		GI50	=	4.9	nM	PubChem BioAssay data set
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	4.1	nM	19845338
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	23	nM	10.1007/s00044-012-0363-9
NPT168	Cell Line	P388	Mus musculus	ED50	=	2.5	ug/ml	12217376
NPT168	Cell Line	P388	Mus musculus	ED50	=	2.7	nM	8984156
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	27	nM	11312930

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 NPC473370 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 NPC473370 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

NPC473370 OpenBabel07101719172D 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 -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 -10.2841 -6.3090 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 -11.1502 -5.8090 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 -14.1070 -9.1666 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 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 2 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 -12.0162 -4.3090 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 -4.2219 -2.8090 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 -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 -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 -14.2116 -8.1720 0.0000 C 0 0 2 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 -8.5521 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 -4.8090 0.0000 C 0 0 1 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 -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 2 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 -15.0776 -7.6720 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 -2.1266 -0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 -5.8090 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 2 27 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 8 51 1 0 0 0 0 9 64 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 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 28 1 0 0 0 0 16 37 1 0 0 0 0 17 29 1 0 0 0 0 17 38 1 0 0 0 0 18 34 1 0 0 0 0 18 40 1 0 0 0 0 19 35 1 0 0 0 0 19 41 1 0 0 0 0 20 36 2 0 0 0 0 20 44 1 0 0 0 0 21 39 1 0 0 0 0 21 49 1 0 0 0 0 22 42 1 0 0 0 0 22 47 1 0 0 0 0 23 43 1 0 0 0 0 23 48 1 0 0 0 0 24 48 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 6 0 0 0 27 53 1 6 0 0 0 27 55 1 0 0 0 0 28 49 1 1 0 0 0 29 50 1 1 0 0 0 30 13 1 6 0 0 0 30 33 1 0 0 0 0 30 35 1 0 0 0 0 31 12 1 6 0 0 0 31 34 1 0 0 0 0 31 36 1 0 0 0 0 32 52 1 1 0 0 0 33 52 1 0 0 0 0 34 49 1 1 0 0 0 35 50 1 1 0 0 0 36 51 1 0 0 0 0 37 39 2 0 0 0 0 37 57 1 0 0 0 0 38 45 1 0 0 0 0 38 56 2 0 0 0 0 39 56 1 0 0 0 0 40 51 1 1 0 0 0 40 59 1 0 0 0 0 41 52 1 0 0 0 0 41 60 2 0 0 0 0 42 54 1 1 0 0 0 42 61 1 0 0 0 0 43 55 1 1 0 0 0 43 62 1 0 0 0 0 44 53 1 1 0 0 0 44 66 1 0 0 0 0 45 46 1 0 0 0 0 45 57 2 0 0 0 0 46 50 1 6 0 0 0 46 64 1 0 0 0 0 47 67 1 0 0 0 0 48 5 1 1 0 0 0 48 68 1 0 0 0 0 49 6 1 1 0 0 0 50 7 1 1 0 0 0 51 53 1 6 0 0 0 52 25 1 1 0 0 0 53 63 1 6 0 0 0 54 65 1 1 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	44448103
ChEMBL	CHEMBL403870
ZINC

Physicochemical Properties

Molecular Weight:	940.54
ALogP:
MLogP:	6.08
XLogP:	3.246
# Rotatable Bonds:	16
Polar Surface Area:
# H-Bond Aceptor:	13
# H-Bond Donor:	5
# 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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