NPASS Natural Product

Natural Product: NPC473351

Natural Product ID:	NPC473351
Common Name:	Cephalostatin 6
IUPAC Name:
Synonyms:	Cephalostatin 6
Molecular Formula:	C52H68N2O10
Standard InCHIKey:	PLMNMUDXHLHASU-JUUZCJJISA-N
Standard InCHI:	InChI=1S/C52H68N2O10/c1-24-29-14-37(56)43-28-11-9-26-13-34-35(18-47(26,5)30(28)15-38(44(29)43)61-52(24)41(59)20-45(2,3)63-52)53-33-12-25-8-10-27-31(48(25,6)19-36(33)54-34)16-39(57)49(7)32(27)17-42-50(49,60)22-51(62-42)40(58)21-46(4,23-55)64-51/h15,17,24-27,29,31,37,39-42,55-60H,8-14,16,18-23H2,1-7H3/t24-,25-,26-,27+,29+,31-,37+,39+,40+,41+,42-,46-,47-,48-,49+,50+,51-,52?/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[C@H]2O)(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	=	390	nM	11908995
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	320	nM	18563933
NPT2	Others	Unspecified		GI50	=	380	nM	10650093
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	1100	nM	26422131
NPT168	Cell Line	P388	Mus musculus	ED50	=	2.3	nM	10.3390/50300422
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	550	nM	19425589
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	610	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 NPC473351 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 NPC473351 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

NPC473351 OpenBabel07101719512D 64 76 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 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 -1.2024 -1.0827 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 -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 -1.6092 -0.1691 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 -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 2 45 1 0 0 0 0 3 45 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 11 28 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 13 26 1 0 0 0 0 13 34 1 0 0 0 0 14 37 1 0 0 0 0 15 30 2 0 0 0 0 15 38 1 0 0 0 0 16 31 1 0 0 0 0 16 39 1 0 0 0 0 17 32 2 0 0 0 0 17 42 1 0 0 0 0 18 35 1 0 0 0 0 18 47 1 0 0 0 0 19 36 1 0 0 0 0 19 48 1 0 0 0 0 20 41 1 0 0 0 0 20 45 1 0 0 0 0 21 40 1 0 0 0 0 21 46 1 0 0 0 0 22 50 1 0 0 0 0 23 46 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 6 0 0 0 25 48 1 6 0 0 0 26 47 1 6 0 0 0 27 10 1 1 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 43 2 0 0 0 0 29 14 1 6 0 0 0 29 44 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 6 0 0 0 32 49 1 0 0 0 0 33 36 1 0 0 0 0 33 53 2 0 0 0 0 34 35 2 0 0 0 0 34 54 1 0 0 0 0 35 53 1 0 0 0 0 36 54 2 0 0 0 0 37 43 1 0 0 0 0 37 56 1 6 0 0 0 38 44 2 0 0 0 0 38 61 1 0 0 0 0 39 49 1 6 0 0 0 39 57 1 0 0 0 0 40 51 1 1 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 50 1 6 0 0 0 42 62 1 0 0 0 0 43 44 1 0 0 0 0 45 63 1 0 0 0 0 46 4 1 1 0 0 0 46 64 1 0 0 0 0 47 5 1 6 0 0 0 48 6 1 6 0 0 0 49 50 1 1 0 0 0 50 60 1 1 0 0 0 51 22 1 6 0 0 0 51 62 1 0 0 0 0 51 64 1 0 0 0 0 52 61 1 0 0 0 0 52 63 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448142
ChEMBL	CHEMBL402206
ZINC

Physicochemical Properties

Molecular Weight:	880.49
ALogP:
MLogP:	5.86
XLogP:	2.137
# Rotatable Bonds:	14
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	64

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General Info & Identifiers & Properties
Structure MOL file
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Biological Activities
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