NPASS drugs

Drug Information

Drug ID:	NPD6980
Drug Name:
Molecular Formula:	C28H26O9
Canonical SMILES:	COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)C(=O)[O-])/Cc1cc(OC)c(c(c1)OC)OC
Standard InCHI:	InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
Standard InCHIKey:	OFCTYBMKKTVKCR-QQTULTPQSA-M
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6980

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	292
0.1-0.2	1252
0.2-0.3	2342
0.3-0.4	6143
0.4-0.5	7119
0.5-0.6	2513
0.6-0.7	4369
0.7-0.8	6077
0.8-0.85	674
0.85-0.9	104
0.9-0.95	5
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	0.9172	NPC296575
High Similarity	0.9079	NPC125713
High Similarity	0.9041	NPC224687
High Similarity	0.9032	NPC477884
High Similarity	0.9	NPC68882
High Similarity	0.8973	NPC474158
High Similarity	0.8961	NPC209411
High Similarity	0.8961	NPC239890
High Similarity	0.894	NPC478213
High Similarity	0.894	NPC57211

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Drug Structure

NPD6980 OpenBabel08211711352D 37 40 0 0 0 0 0 0 0 0999 V2000 -5.9143 -6.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 0.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2245 -5.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -6.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1911 -5.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -3.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -3.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -5.8537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8449 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 -4.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.9268 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 -1.6898 -4.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -1.9512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 -4.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -5.8537 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9143 -5.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -6.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -4.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 8 1 0 0 0 0 5 17 2 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 23 33 1 0 0 0 0 24 27 1 0 0 0 0 24 34 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 27 35 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 M CHG 1 31 -1 M END $$$$

External Identifiers

TTD	DNC001099
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23670447
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.15
ALogP	-1.1585
MLogP	3.55
XLogP	3.321
HDA	3
HBD	0
Rotatable Bonds	15
TPSA	112.58
RO5 Violation	0