NPASS Natural Product

Natural Product: NPC16912

Natural Product ID:	NPC16912
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C32H40O14
Standard InCHIKey:	SIEZSHWOPJNWFA-SQSDACCSSA-N
Standard InCHI:	InChI=1S/C32H40O14/c1-16(33)40-15-31-25(43-19(4)36)22(41-17(2)34)14-30(8,39)32(31)26(44-20(5)37)23(29(6,7)46-32)24(42-18(3)35)27(31)45-28(38)21-12-10-9-11-13-21/h9-13,22-27,39H,14-15H2,1-8H3/t22-,23+,24-,25-,26+,27-,30-,31-,32-/m0/s1
Canonical SMILES:	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)C)[C@H]3OC(=O)C)(C)C)(C)O
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
NPO15653	Celastrus vulcanicola	Species	Celastraceae	Eukaryota				PMID[25695368]

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Activity	=	69.9	%	PubChem BioAssay data set

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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 NPC16912 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	202
0.1-0.2	788
0.2-0.3	1579
0.3-0.4	2757
0.4-0.5	5079
0.5-0.6	7685
0.6-0.7	10180
0.7-0.8	2138
0.8-0.85	191
0.85-0.9	146
0.9-0.95	87
0.95-1	57

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Similarity Score	Similarity Level	Natural Product ID
0.8836	High Similarity	NPC249471
0.8836	High Similarity	NPC472658
0.8836	High Similarity	NPC472030
0.8836	High Similarity	NPC1173
0.8836	High Similarity	NPC304876

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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 NPC16912 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	203
0.1-0.2	695
0.2-0.3	1325
0.3-0.4	2441
0.4-0.5	2424
0.5-0.6	1432
0.6-0.7	570
0.7-0.8	68
0.8-0.85	3
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
0.6582	Remote Similarity	NPD1551	Phase 2
0.6599	Remote Similarity	NPD3019	Approved
0.66	Remote Similarity	NPD1283	Approved
0.6608	Remote Similarity	NPD6959	Discontinued
0.6624	Remote Similarity	NPD7305	Phase 1

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Structure

NPC16912 OpenBabel07101718242D 46 49 0 0 1 0 0 0 0 0999 V2000 -1.7211 -3.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 2.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 2.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -0.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3552 -0.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 1.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 1.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8758 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 -3.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -2.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6986 -1.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 0.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.1468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1622 -1.5428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3439 -1.0732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1245 0.6772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0380 -1.1528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2923 -0.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9529 -0.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -0.8303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 0.2702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2781 0.0042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9378 -0.1993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4228 -4.1724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 3.6684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -3.0721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 2.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 -1.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9529 -1.3435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4172 2.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1289 -1.7737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -1.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1226 0.0946 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 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 40 1 0 0 0 0 16 33 2 0 0 0 0 16 40 1 0 0 0 0 17 34 2 0 0 0 0 17 41 1 0 0 0 0 18 35 2 0 0 0 0 18 42 1 0 0 0 0 19 36 2 0 0 0 0 19 43 1 0 0 0 0 20 37 2 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 6 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 1 0 0 0 24 27 1 0 0 0 0 24 42 1 1 0 0 0 25 31 1 6 0 0 0 25 43 1 0 0 0 0 26 32 1 1 0 0 0 26 44 1 0 0 0 0 27 31 1 1 0 0 0 27 45 1 0 0 0 0 28 38 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 32 1 6 0 0 0 30 39 1 0 0 0 0 31 32 1 1 0 0 0 32 46 1 1 0 0 0 M END $$$$

External Identifiers

PubChem CID	14078468
ChEMBL	CHEMBL3577221
ZINC

Physicochemical Properties

Molecular Weight:	648.24
ALogP:	-1.3084
MLogP:	3.44
XLogP:	3.954
# Rotatable Bonds:	23
Polar Surface Area:	187.26
# H-Bond Aceptor:	14
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	46

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Structure MOL file
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