NPASS Natural Product

Natural Product: NPC453583

Natural Product ID:	NPC453583
Common Name:	n.a.
IUPAC Name:
Synonyms:	10-Deacetylcephalomannine
Molecular Formula:	C43H51NO13
Standard InCHIKey:	ADDGUHVEJPNWQZ-GJKIWTKTSA-N
Standard InCHI:	InChI=1S/C43H51NO13/c1-8-22(2)37(50)44-31(25-15-11-9-12-16-25)33(48)39(52)55-27-20-43(53)36(56-38(51)26-17-13-10-14-18-26)34-41(7,35(49)32(47)30(23(27)3)40(43,5)6)28(46)19-29-42(34,21-54-29)57-24(4)45/h8-18,27-29,31-34,36,46-48,53H,19-21H2,1-7H3,(H,44,50)/b22-8+/t27-,28-,29+,31-,32+,33+,34-,36-,41+,42-,43+/m0/s1
Canonical SMILES:	C/C=C(/C(=N[C@H]([C@H](C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)O)C)O)OC(=O)C)O)c1ccccc1)O)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Collection Location	Reference
NPO23720	Taxus wallichiana	Species	Taxaceae	Eukaryota		PMID[7264680]
NPO24820	Taxus cuspidata	Species	Taxaceae	Eukaryota	Japan	PMID[14987066]
NPO32766	luteibacter sp.	Species	Rhodanobacteraceae	Bacteria		PMID[18001087]

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Biological Activity

Activity Type	# Activity
ED50	1
IC50	6

Activity Type	# Activity
Cell Line	7

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	IC50	=	90	nM	12502361
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	3290	nM	19785430
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	2690	nM	19995673
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	100	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	IC50	<	10000	nM	Open TG-GATES in vivo data: Organ Weight
NPT91	Cell Line	KB	Homo sapiens	ED50	=	3.1	ug/ml	20805391
NPT91	Cell Line	KB	Homo sapiens	IC50	=	0.0015	ug/ml	18247569

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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 NPC453583 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	178
0.1-0.2	792
0.2-0.3	1830
0.3-0.4	3961
0.4-0.5	8305
0.5-0.6	9909
0.6-0.7	5421
0.7-0.8	412
0.8-0.85	52
0.85-0.9	0
0.9-0.95	6
0.95-1	23

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Similarity Score	Similarity Level	Natural Product ID
0.7486	Intermediate Similarity	NPC209592
0.7486	Intermediate Similarity	NPC5115
0.7486	Intermediate Similarity	NPC150893
0.7512	Intermediate Similarity	NPC96801
0.7512	Intermediate Similarity	NPC150698

Showing 1 to 5 of 200 entries

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Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC453583 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	156
0.1-0.2	531
0.2-0.3	937
0.3-0.4	2107
0.4-0.5	3112
0.5-0.6	1910
0.6-0.7	353
0.7-0.8	44
0.8-0.85	2
0.85-0.9	3
0.9-0.95	1
0.95-1	5

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6286	Remote Similarity	NPD5157	Phase 1
0.6286	Remote Similarity	NPD5159	Phase 2
0.6287	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD8443	Clinical (unspecified phase)
0.6289	Remote Similarity	NPD3817	Phase 2

Showing 1 to 5 of 200 entries

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Structure

NPC453583 OpenBabel07101718332D 57 62 0 0 1 0 0 0 0 0999 V2000 -7.7196 -2.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 -1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8289 3.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 3.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 3.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8654 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -5.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2091 3.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 -4.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -4.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8552 2.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -4.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -3.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 2.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 3.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1318 -2.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5693 -3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 2.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 0.9826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6014 -0.9246 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7175 1.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -2.5393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9568 1.0400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9564 -1.9764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8007 0.4623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4945 0.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5614 1.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2777 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4591 2.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 2.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0237 2.1561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5441 -2.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 1.9613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 -1.3869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 0.9193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -2.3302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0573 -0.4942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -3.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 3.4258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 -0.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 3.0202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 -0.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 0.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 1.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 40 1 0 0 0 0 6 40 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 42 1 0 0 0 0 21 54 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 30 2 0 0 0 0 24 45 2 0 0 0 0 24 57 1 0 0 0 0 25 31 1 0 0 0 0 26 38 1 0 0 0 0 27 55 1 6 0 0 0 28 41 1 6 0 0 0 28 46 1 0 0 0 0 29 42 1 6 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 40 1 0 0 0 0 31 33 1 0 0 0 0 31 44 1 6 0 0 0 32 35 1 0 0 0 0 32 47 1 6 0 0 0 33 39 1 0 0 0 0 33 48 1 6 0 0 0 34 36 1 0 0 0 0 34 41 1 6 0 0 0 34 42 1 0 0 0 0 35 41 1 0 0 0 0 35 49 2 0 0 0 0 36 43 1 1 0 0 0 36 56 1 0 0 0 0 37 44 2 3 0 0 0 37 50 1 0 0 0 0 38 51 2 0 0 0 0 38 56 1 0 0 0 0 39 52 2 0 0 0 0 39 55 1 0 0 0 0 40 43 1 0 0 0 0 41 7 1 6 0 0 0 42 57 1 1 0 0 0 43 53 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	6440548
ChEMBL	CHEMBL311251
ZINC

Physicochemical Properties

Molecular Weight:	789.34
ALogP:	-0.6486
MLogP:	4.65
XLogP:	4.576
# Rotatable Bonds:	24
Polar Surface Area:	218.71
# H-Bond Aceptor:	14
# H-Bond Donor:	5
# Rings:	6
# Heavy Atoms:	57

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Structure MOL file
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