NPASS Natural Product

Natural Product: NPC473363

Natural Product ID:	NPC473363
Common Name:	Cephalostatin 12
IUPAC Name:
Synonyms:	Cephalostatin 12
Molecular Formula:	C54H76N2O12
Standard InCHIKey:	NVRMDLWDRHEFNO-LGANMPMMSA-N
Standard InCHI:	InChI=1S/C54H76N2O12/c1-25-51(63)43(65-53(25)41(61)21-45(3,23-57)67-53)17-33-29-11-9-27-13-35-37(19-47(27,5)31(29)15-39(59)49(33,51)7)55-36-14-28-10-12-30-32(48(28,6)20-38(36)56-35)16-40(60)50(8)34(30)18-44-52(50,64)26(2)54(66-44)42(62)22-46(4,24-58)68-54/h17-18,25-32,39-44,57-64H,9-16,19-24H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-/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@H]2C[C@@H](O)[C@]3(C(=C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)O[C@](C[C@H]3O)(C)CO)[C@@H]2CC1)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	3
GI50	7

Activity Type	# Activity
Cell Line	8
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	33	nM	22608855
NPT2	Others	Unspecified		GI50	=	0.038	nM	10096871
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	37	nM	PubChem BioAssay data set
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.076	nM	Open TG-GATES in vivo data: Biochemistry
NPT4461	Cell Line	Panel (Carcinoma cell lines)	Homo sapiens	ED50	=	0.072	ug/ml	Open TG-GATES in vivo data: Biochemistry
NPT4461	Cell Line	Panel (Carcinoma cell lines)	Homo sapiens	GI50	=	400	nM	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		GI50	=	31	nM	19691309
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	440	nM	12699750
NPT168	Cell Line	P388	Mus musculus	ED50	=	76.2	nM	8984156
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	150	nM	10.1584/jpestics.16.93

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 NPC473363 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 NPC473363 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

NPC473363 OpenBabel07101718332D 68 80 0 0 1 0 0 0 0 0999 V2000 -14.1120 -7.8781 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 -17.0663 -8.5962 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 -10.2841 -5.3090 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 -12.4755 -6.7226 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 -11.1502 -2.8090 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 -12.0162 -3.3090 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 -9.4181 -2.8090 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 -11.1502 -5.8090 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 -13.8333 -4.5000 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 -9.4181 -4.8090 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 -16.9109 -7.1180 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 -16.1152 -8.9052 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 -14.4210 -6.9271 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 -10.2841 -3.3090 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 -12.0162 -4.3090 0.0000 C 0 0 2 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 -11.1502 -4.8090 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 -12.8822 -4.8090 0.0000 C 0 0 0 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 -8.5521 -3.3090 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 -4.3090 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 -12.0162 -6.3090 0.0000 C 0 0 2 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 -16.3232 -6.3090 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 -14.4210 -5.3090 0.0000 C 0 0 1 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 -16.3232 -7.9271 0.0000 C 0 0 2 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 -10.2841 -4.3090 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 -12.8822 -5.8090 0.0000 C 0 0 1 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 -13.8333 -6.1180 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 -15.3721 -6.6180 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 -4.8090 0.0000 N 0 0 0 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 -16.8584 -9.5743 0.0000 O 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 -12.0162 -7.3090 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 -16.6322 -5.3580 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 -13.2455 -6.9271 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 -15.3721 -5.6180 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 -15.3721 -7.6180 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 25 1 0 0 0 0 2 26 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 13 27 1 0 0 0 0 13 35 1 0 0 0 0 14 28 1 0 0 0 0 14 36 1 0 0 0 0 15 31 1 0 0 0 0 15 39 1 0 0 0 0 16 32 1 0 0 0 0 16 40 1 0 0 0 0 17 33 2 0 0 0 0 17 43 1 0 0 0 0 18 34 2 0 0 0 0 18 44 1 0 0 0 0 19 37 1 0 0 0 0 19 47 1 0 0 0 0 20 38 1 0 0 0 0 20 48 1 0 0 0 0 21 41 1 0 0 0 0 21 45 1 0 0 0 0 22 42 1 0 0 0 0 22 46 1 0 0 0 0 23 45 1 0 0 0 0 23 57 1 0 0 0 0 24 46 1 0 0 0 0 24 58 1 0 0 0 0 25 51 1 6 0 0 0 25 53 1 0 0 0 0 26 52 1 6 0 0 0 26 54 1 0 0 0 0 27 47 1 1 0 0 0 28 48 1 1 0 0 0 29 11 1 6 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 12 1 6 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 47 1 1 0 0 0 32 48 1 1 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 35 37 2 0 0 0 0 35 56 1 0 0 0 0 36 38 1 0 0 0 0 36 55 2 0 0 0 0 37 55 1 0 0 0 0 38 56 2 0 0 0 0 39 49 1 1 0 0 0 39 59 1 0 0 0 0 40 50 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 54 1 1 0 0 0 42 62 1 0 0 0 0 43 51 1 1 0 0 0 43 65 1 0 0 0 0 44 52 1 1 0 0 0 44 66 1 0 0 0 0 45 3 1 1 0 0 0 45 67 1 0 0 0 0 46 4 1 1 0 0 0 46 68 1 0 0 0 0 47 5 1 1 0 0 0 48 6 1 1 0 0 0 49 51 1 6 0 0 0 50 52 1 6 0 0 0 51 63 1 6 0 0 0 52 64 1 6 0 0 0 53 65 1 1 0 0 0 53 67 1 0 0 0 0 54 66 1 1 0 0 0 54 68 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	21774830
ChEMBL	CHEMBL403143
ZINC

Physicochemical Properties

Molecular Weight:	944.54
ALogP:
MLogP:	5.86
XLogP:	1.396
# Rotatable Bonds:	18
Polar Surface Area:
# H-Bond Aceptor:	14
# H-Bond Donor:	8
# 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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