NPASS Natural Product

Natural Product: NPC472817

Natural Product ID:	NPC472817
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C54H76N2O12
Standard InCHIKey:	XEIKHJJRJZOQQL-WSOSSPSCSA-N
Standard InCHI:	InChI=1S/C54H76N2O12/c1-26-31-13-14-32-33-12-10-29-16-37-39(20-48(29,7)51(33,63)23-41(59)50(31,32)25-66-53(26,65)42(60)21-45(3,4)62)56-36-15-28-9-11-30-34(47(28,6)19-38(36)55-37)17-40(58)49(8)35(30)18-44-52(49,64)27(2)54(67-44)43(61)22-46(5,24-57)68-54/h14,18,26-31,33-34,40,42-44,57-58,60-65H,9-13,15-17,19-25H2,1-8H3/t26-,27-,28-,29-,30+,31+,33-,34-,40+,42+,43+,44-,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@@]2(O)CC(=O)[C@]34C(=CC[C@@H]4[C@@H]([C@@](OC3)(O)[C@@H](CC(O)(C)C)O)C)[C@@H]2CC1)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	6

Activity Type	# Activity
Cell Line	4
Others	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	=	6	nM	25497963
NPT2	Others	Unspecified		GI50	=	16	nM	23186727
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	210	nM	17190442
NPT2	Others	Unspecified		GI50	=	7.2	nM	25211032
NPT395	Cell Line	SF-268	Homo sapiens	GI50	=	36	nM	17043119
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	22	nM	18936188

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 NPC472817 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 NPC472817 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

NPC472817 OpenBabel07101719152D 68 79 0 0 1 0 0 0 0 0999 V2000 -14.6220 -7.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4317 -9.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5041 -9.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -2.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0302 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 -0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8748 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7195 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0650 -5.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4917 -4.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 -4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1856 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 -1.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -3.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1856 -4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5763 -8.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 -0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8748 -5.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8393 -6.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6945 -6.9210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9276 -0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9623 -4.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.0302 -3.2273 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2731 -3.2273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.4917 -5.9670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.5641 -4.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7195 -4.2026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1177 -2.7397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4284 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3409 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6516 -3.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3409 -4.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -1.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.7195 -6.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6223 -8.2984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9276 -1.2767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9276 -2.2520 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -15.2289 -8.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 0.3014 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9623 -3.2273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0302 -4.2026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4284 -1.7643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.5641 -5.6656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8748 -4.6903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5008 -1.4630 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9697 -7.5736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.9753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4963 -2.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4963 -4.6903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 1.9080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 -0.3014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7195 -8.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3209 -9.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1829 -8.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0302 -5.1779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -0.6739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6683 -8.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0421 -7.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9506 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 45 1 0 0 0 0 4 45 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 32 2 0 0 0 0 15 28 1 0 0 0 0 15 36 1 0 0 0 0 16 29 1 0 0 0 0 16 37 1 0 0 0 0 17 34 1 0 0 0 0 17 40 1 0 0 0 0 18 35 2 0 0 0 0 18 44 1 0 0 0 0 19 38 1 0 0 0 0 19 47 1 0 0 0 0 20 39 1 0 0 0 0 20 48 1 0 0 0 0 21 42 1 0 0 0 0 21 45 1 0 0 0 0 22 43 1 0 0 0 0 22 46 1 0 0 0 0 23 41 1 0 0 0 0 23 51 1 0 0 0 0 24 46 1 0 0 0 0 24 57 1 0 0 0 0 25 66 1 0 0 0 0 26 31 1 0 0 0 0 26 53 1 1 0 0 0 27 52 1 6 0 0 0 27 54 1 0 0 0 0 28 47 1 1 0 0 0 29 48 1 1 0 0 0 30 11 1 6 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 50 1 1 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 6 0 0 0 34 47 1 1 0 0 0 35 49 1 0 0 0 0 36 38 2 0 0 0 0 36 56 1 0 0 0 0 37 39 1 0 0 0 0 37 55 2 0 0 0 0 38 55 1 0 0 0 0 39 56 2 0 0 0 0 40 49 1 1 0 0 0 40 58 1 0 0 0 0 41 50 1 0 0 0 0 41 59 2 0 0 0 0 42 53 1 0 0 0 0 42 60 1 6 0 0 0 43 54 1 1 0 0 0 43 61 1 0 0 0 0 44 52 1 1 0 0 0 44 67 1 0 0 0 0 45 62 1 0 0 0 0 46 5 1 1 0 0 0 46 68 1 0 0 0 0 47 6 1 1 0 0 0 48 51 1 6 0 0 0 49 52 1 6 0 0 0 50 25 1 1 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 66 1 0 0 0 0 54 67 1 1 0 0 0 54 68 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL3586284
ZINC

Physicochemical Properties

Molecular Weight:	944.54
ALogP:
MLogP:	5.86
XLogP:	1.141
# Rotatable Bonds:	20
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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