NPASS drugs

Drug Information

Drug ID:	NPD6143
Drug Name:
Molecular Formula:	C25H20O6
Canonical SMILES:	COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccccc1)c1ccc2c(c1)OCO2
Standard InCHI:	InChI=1S/C25H20O6/c1-28-19-10-8-18(9-11-19)25(27)20(13-16-5-3-2-4-6-16)23(24(26)31-25)17-7-12-21-22(14-17)30-15-29-21/h2-12,14,27H,13,15H2,1H3
Standard InCHIKey:	JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6143

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	225
0.1-0.2	1097
0.2-0.3	2009
0.3-0.4	4750
0.4-0.5	8028
0.5-0.6	2949
0.6-0.7	5091
0.7-0.8	6303
0.8-0.85	413
0.85-0.9	25
0.9-0.95	0
0.95-1	0

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	0.8792	NPC243891
High Similarity	0.875	NPC109765
High Similarity	0.875	NPC28398
High Similarity	0.8733	NPC267091
High Similarity	0.8693	NPC202495
High Similarity	0.8649	NPC153620
High Similarity	0.8649	NPC24257
High Similarity	0.8621	NPC282291
High Similarity	0.8621	NPC166137
High Similarity	0.8592	NPC45404

Showing 1 to 10 of 200 entries

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Drug Structure

NPD6143 OpenBabel08211709092D 32 36 0 0 1 0 0 0 0 0999 V2000 3.9424 3.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3518 5.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 5.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 4.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 5.0734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 3.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2571 2.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3885 2.0217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 2.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 4.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0497 4.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7125 1.8455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 2.2466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2868 2.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 3.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 0.7872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7125 -0.2712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 0.3007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 2.7331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 3.7124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 4.3527 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 1.4145 -0.6723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004317
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11742628
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.13
ALogP	-0.3531
MLogP	3.55
XLogP	5.912
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	74.22
RO5 Violation	1