NPASS Natural Product

Natural Product: NPC264302

Natural Product ID:	NPC264302
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C38H34O18
Standard InCHIKey:	IJVZAWXMSBYNOA-QIQBJWHXSA-N
Standard InCHI:	InChI=1S/C38H34O18/c1-12-26(42)25-18(39)10-21(14-4-6-15(51-3)7-5-14)53-34(25)13(2)33(12)56-38-32(48)31(47)35-22(54-38)11-52-36(49)16-8-19(40)27(43)29(45)23(16)24-17(37(50)55-35)9-20(41)28(44)30(24)46/h4-9,21-22,31-32,35,38,40-48H,10-11H2,1-3H3/t21-,22+,31+,32+,35+,38-/m0/s1
Canonical SMILES:	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(C)c(c(c2O)C)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2[C@@H]([C@H]1O)O)cc(O)c(c3O)O)O)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
NPO28717	Miconia myriantha	Species	Melastomataceae	Eukaryota				PMID[11678651]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	8400	nM	18044832
NPT2	Others	Unspecified		IC50	=	66600	nM	11277747

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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 NPC264302 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	359
0.1-0.2	1317
0.2-0.3	2527
0.3-0.4	5543
0.4-0.5	6493
0.5-0.6	3863
0.6-0.7	3748
0.7-0.8	4548
0.8-0.85	1589
0.85-0.9	727
0.9-0.95	173
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.8971	High Similarity	NPC51326
0.8977	High Similarity	NPC166674
0.8977	High Similarity	NPC473550
0.8977	High Similarity	NPC219600
0.8977	High Similarity	NPC46640

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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 NPC264302 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	361
0.1-0.2	934
0.2-0.3	1784
0.3-0.4	2653
0.4-0.5	1901
0.5-0.6	990
0.6-0.7	359
0.7-0.8	133
0.8-0.85	25
0.85-0.9	21
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6842	Remote Similarity	NPD5353	Approved
0.6849	Remote Similarity	NPD8366	Approved
0.6849	Remote Similarity	NPD7907	Approved
0.6854	Remote Similarity	NPD6651	Approved
0.6856	Remote Similarity	NPD5242	Approved

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Structure

NPC264302 OpenBabel07101719252D 56 62 0 0 1 0 0 0 0 0999 V2000 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -4.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8622 -1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 -1.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -3.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 -1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4744 -5.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0378 -3.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4462 -4.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4287 -2.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 -3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1210 -3.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -6.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5629 -1.5567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1363 -5.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 -3.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6997 -3.7496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2944 -4.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -0.0095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5029 -2.3843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 -2.7309 -0.0476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 51 1 0 0 0 0 4 6 1 0 0 0 0 4 14 2 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 11 52 1 0 0 0 0 12 26 2 0 0 0 0 12 33 1 0 0 0 0 13 33 2 0 0 0 0 13 34 1 0 0 0 0 15 51 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 18 25 1 0 0 0 0 18 39 2 0 0 0 0 19 27 2 0 0 0 0 19 40 1 0 0 0 0 20 28 2 0 0 0 0 20 41 1 0 0 0 0 21 14 1 6 0 0 0 21 53 1 0 0 0 0 22 11 1 6 0 0 0 22 35 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 2 0 0 0 0 24 30 2 0 0 0 0 25 26 1 0 0 0 0 25 34 2 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 28 30 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 47 1 6 0 0 0 32 38 1 0 0 0 0 32 48 1 1 0 0 0 33 56 1 0 0 0 0 34 53 1 0 0 0 0 35 55 1 1 0 0 0 36 49 2 0 0 0 0 36 52 1 0 0 0 0 37 50 2 0 0 0 0 37 55 1 0 0 0 0 38 54 1 0 0 0 0 38 56 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	11967161
ChEMBL	CHEMBL448979
ZINC

Physicochemical Properties

Molecular Weight:	778.17
ALogP:	-3.8922
MLogP:	3.66
XLogP:	0.486
# Rotatable Bonds:	16
Polar Surface Area:	288.66
# H-Bond Aceptor:	8
# H-Bond Donor:	9
# Rings:	7
# Heavy Atoms:	56

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