NPASS Natural Product

Natural Product: NPC471533

Natural Product ID:	NPC471533
Common Name:	Cephalostatin 8
IUPAC Name:
Synonyms:	Cephalostatin 8
Molecular Formula:	C55H78N2O10
Standard InCHIKey:	XNTXQZOYRVJULO-WFQAKGJTSA-N
Standard InCHI:	InChI=1S/C55H78N2O10/c1-26-20-53(66-47(26,4)5)27(2)46-41(64-53)16-36-32-13-11-30-15-38-40(22-50(30,8)34(32)18-43(61)52(36,46)25-59)57-37-14-29-10-12-31-33(49(29,7)21-39(37)56-38)17-42(60)51(9)35(31)19-45-54(51,63)28(3)55(65-45)44(62)23-48(6,24-58)67-55/h16,19,26-34,41-46,58-63H,10-15,17-18,20-25H2,1-9H3/t26-,27+,28+,29+,30+,31-,32-,33+,34+,41+,42-,43-,44-,45+,46+,48+,49+,50+,51-,52-,53+,54-,55+/m1/s1
Canonical SMILES:	OC[C@]12[C@H](O)C[C@H]3[C@H](C1=C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)C[C@H](C(O2)(C)C)C)CC[C@@H]1[C@]3(C)Cc2nc3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(Cc3nc2C1)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
GI50	15

Activity Type	# Activity
Cell Line	12
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		GI50	=	47	nM	10843588
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	15	nM	24479418
NPT2	Others	Unspecified		GI50	=	26	nM	10650093
NPT380	Cell Line	U-251	Homo sapiens	GI50	<	0.1	nM	DrugMatrix in vivo data: Pathology
NPT2	Others	Unspecified		GI50	<	0.1	nM	DrugMatrix in vivo data: Biochemistry
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	26	nM	11170658
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	<	0.1	nM	11076547
NPT572	Cell Line	DMS-273	Homo sapiens	GI50	<	0.1	nM	11076547
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	<	0.1	nM	21737286
NPT90	Cell Line	DU-145	Homo sapiens	GI50	>	1100	nM	19132934
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	<	0.1	nM	19368377
NPT399	Cell Line	SF-295	Homo sapiens	GI50	<	0.1	nM	19368377
NPT116	Cell Line	HL-60	Homo sapiens	GI50	<	0.1	nM	15217281
NPT168	Cell Line	P388	Mus musculus	GI50	<	0.1	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	150	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 NPC471533 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 NPC471533 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

NPC471533 OpenBabel07101718232D 67 79 0 0 1 0 0 0 0 0999 V2000 16.6322 8.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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 17.7770 6.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7770 7.6180 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 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 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 13.8333 4.5000 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 15.3721 7.6180 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 9.4181 4.8090 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 12.4755 6.7226 0.0000 C 0 0 0 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 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 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 3.3559 3.3090 0.0000 C 0 0 2 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 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 12.8822 4.8090 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 8.5521 4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4210 5.3090 0.0000 C 0 0 1 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 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 13.8333 6.1180 0.0000 C 0 0 1 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 -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 15.3721 6.6180 0.0000 C 0 0 2 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 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 13.0633 7.5316 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 -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 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 16.3232 6.3090 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 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 9 51 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 14 29 1 0 0 0 0 14 37 1 0 0 0 0 15 30 1 0 0 0 0 15 38 1 0 0 0 0 16 36 2 0 0 0 0 17 33 1 0 0 0 0 17 42 1 0 0 0 0 18 34 1 0 0 0 0 18 43 1 0 0 0 0 19 35 2 0 0 0 0 19 45 1 0 0 0 0 20 26 1 0 0 0 0 21 39 1 0 0 0 0 21 49 1 0 0 0 0 22 40 1 0 0 0 0 22 50 1 0 0 0 0 23 44 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 59 1 0 0 0 0 26 1 1 1 0 0 0 26 47 1 0 0 0 0 27 46 1 0 0 0 0 27 53 1 6 0 0 0 28 54 1 6 0 0 0 28 55 1 0 0 0 0 29 49 1 1 0 0 0 30 50 1 1 0 0 0 31 12 1 6 0 0 0 31 33 1 0 0 0 0 31 35 1 0 0 0 0 32 13 1 6 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 49 1 1 0 0 0 34 50 1 1 0 0 0 35 51 1 0 0 0 0 36 52 1 0 0 0 0 37 39 2 0 0 0 0 37 57 1 0 0 0 0 38 40 1 0 0 0 0 38 56 2 0 0 0 0 39 56 1 0 0 0 0 40 57 2 0 0 0 0 41 16 1 1 0 0 0 41 46 1 0 0 0 0 41 64 1 0 0 0 0 42 51 1 1 0 0 0 42 60 1 0 0 0 0 43 52 1 1 0 0 0 43 61 1 0 0 0 0 44 55 1 1 0 0 0 44 62 1 0 0 0 0 45 54 1 1 0 0 0 45 65 1 0 0 0 0 46 52 1 1 0 0 0 47 66 1 0 0 0 0 48 6 1 1 0 0 0 48 67 1 0 0 0 0 49 7 1 1 0 0 0 50 8 1 1 0 0 0 51 54 1 6 0 0 0 52 25 1 1 0 0 0 53 20 1 1 0 0 0 53 64 1 0 0 0 0 53 66 1 0 0 0 0 54 63 1 6 0 0 0 55 65 1 1 0 0 0 55 67 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44448132
ChEMBL	CHEMBL255256
ZINC

Physicochemical Properties

Molecular Weight:	926.57
ALogP:
MLogP:	6.19
XLogP:	4.062
# Rotatable Bonds:	17
Polar Surface Area:
# H-Bond Aceptor:	12
# H-Bond Donor:	6
# Rings:	0
# Heavy Atoms:	67

Download Data

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