NPASS Natural Product

Natural Product: NPC473703

Natural Product ID:	NPC473703
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C33H35N3O10
Standard InCHIKey:	XMMINTFMKAOIKZ-BISUAZHOSA-N
Standard InCHI:	InChI=1S/C33H35N3O10/c1-9-13(2)33(42)45-12-20-21-17(26(38)14(3)30(43-7)28(21)40)10-18-24-22-23(27(39)15(4)31(44-8)29(22)41)32(46-16(5)37)25(35(24)6)19(11-34)36(18)20/h9,18-20,24-25,32H,10,12H2,1-8H3/b13-9-/t18-,19-,20-,24-,25+,32-/m0/s1
Canonical SMILES:	N#C[C@@H]1N2[C@@H](COC(=O)/C(=CC)/C)C3=C(C[C@H]2[C@@H]2N([C@H]1[C@@H](OC(=O)C)C1=C2C(=O)C(=C(C1=O)C)OC)C)C(=O)C(=C(C3=O)OC)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO32702	xestospongia sp.	Species	Petrosiidae	Eukaryota		Thailand		PMID[15217287]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Cell Line	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3558	Cell Line	QG-56		IC50	=	300	nM	12444671
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	120	nM	12444671

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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 NPC473703 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	116
0.1-0.2	850
0.2-0.3	5891
0.3-0.4	16611
0.4-0.5	7013
0.5-0.6	390
0.6-0.7	11
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	3

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC23963
0.5608	Remote Similarity	NPC106791
0.5608	Remote Similarity	NPC235625
0.5608	Remote Similarity	NPC201889
0.5615	Remote Similarity	NPC130436

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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 NPC473703 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	100
0.1-0.2	578
0.2-0.3	3077
0.3-0.4	4128
0.4-0.5	1215
0.5-0.6	60
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.56	Remote Similarity	NPD8274	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD1000	Clinical (unspecified phase)
0.5629	Remote Similarity	NPD7642	Approved
0.5652	Remote Similarity	NPD8384	Approved
0.5658	Remote Similarity	NPD8273	Phase 1

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Structure

NPC473703 OpenBabel07101719502D 46 50 0 0 1 0 0 0 0 0999 V2000 5.8188 -4.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -7.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2405 -4.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2434 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5509 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9757 1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -4.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -6.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -3.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -1.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -1.8303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4887 -3.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2207 -3.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0868 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -1.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -1.3303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6227 -2.8303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9528 -1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5793 -1.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -3.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 -0.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8188 -2.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -2.3060 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0868 -5.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -5.3303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 -1.8303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 -2.8303 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.9532 -4.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 -1.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 -4.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 0.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 -6.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 -3.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 0.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 -4.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 -2.6714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 16 1 0 0 0 0 6 35 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 34 3 0 0 0 0 12 20 1 0 0 0 0 12 45 1 0 0 0 0 13 33 1 0 0 0 0 14 26 1 0 0 0 0 14 30 2 0 0 0 0 15 27 1 0 0 0 0 15 31 2 0 0 0 0 16 37 2 0 0 0 0 16 46 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 6 0 0 0 19 25 1 0 0 0 0 19 36 1 1 0 0 0 20 21 1 0 0 0 0 20 36 1 6 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 32 1 0 0 0 0 24 22 1 6 0 0 0 24 35 1 0 0 0 0 25 32 1 0 0 0 0 25 35 1 1 0 0 0 26 38 2 0 0 0 0 27 39 2 0 0 0 0 28 30 1 0 0 0 0 28 40 2 0 0 0 0 29 31 1 0 0 0 0 29 41 2 0 0 0 0 30 43 1 0 0 0 0 31 44 1 0 0 0 0 32 46 1 1 0 0 0 33 42 2 0 0 0 0 33 45 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11331116
ChEMBL	CHEMBL449646
ZINC

Physicochemical Properties

Molecular Weight:	633.23
ALogP:	0.9389
MLogP:	3.66
XLogP:	-0.14
# Rotatable Bonds:	16
Polar Surface Area:	169.61
# H-Bond Aceptor:	13
# H-Bond Donor:	0
# Rings:	5
# Heavy Atoms:	46

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