NPASS drugs

Drug Information

Drug ID:	NPD1465
Drug Name:	Ellagic Acid
Molecular Formula:	C14H6O8
Canonical SMILES:	Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
Standard InCHI:	InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Standard InCHIKey:	AFSDNFLWKVMVRB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1465

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	363
0.1-0.2	1551
0.2-0.3	3084
0.3-0.4	7130
0.4-0.5	5522
0.5-0.6	2509
0.6-0.7	3986
0.7-0.8	5074
0.8-0.85	1485
0.85-0.9	162
0.9-0.95	19
0.95-1	5

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC178134
High Similarity	0.9799	NPC247713
High Similarity	0.9733	NPC40702
High Similarity	0.9733	NPC37502
High Similarity	0.9733	NPC267627
High Similarity	0.9481	NPC67959
High Similarity	0.9182	NPC181778
High Similarity	0.9161	NPC24627
High Similarity	0.915	NPC20541
High Similarity	0.9085	NPC238672

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Drug Structure

NPD1465 OpenBabel08211700192D 26 29 0 0 0 0 0 0 0 0999 V2000 -2.4079 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5973 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 1.3881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 2.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 1.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6089 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8346 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 2.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 2.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2264 0.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 3.2446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.9237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 4.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 3.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 -0.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 3.2594 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 -3.2334 -0.9148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 4.1109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 -1.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0345 4.4734 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 21 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB08846
ChEMBL	CHEMBL6246
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI	4775
CAS Number	476-66-4

Drug Properties

Molecular Weight	302.01
ALogP	-2.0234
MLogP	2.12
XLogP	-0.046
HDA	2
HBD	4
Rotatable Bonds	4
TPSA	133.52
RO5 Violation	0