NPASS drugs

Drug Information

Drug ID:	NPD6234
Drug Name:	BN-58705
Molecular Formula:	C25H26O9
Canonical SMILES:	CCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)O
Standard InCHI:	InChI=1S/C25H26O9/c1-4-5-20(26)34-24-14-9-17-16(32-11-33-17)8-13(14)21(22-15(24)10-31-25(22)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,21-22,24,27H,4-5,10-11H2,1-3H3/t15-,21+,22-,24-/m0/s1
Standard InCHIKey:	IZICVMOVTLJVDP-ANCALKEFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6234

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	277
0.1-0.2	1038
0.2-0.3	2182
0.3-0.4	4115
0.4-0.5	7087
0.5-0.6	4693
0.6-0.7	4204
0.7-0.8	6167
0.8-0.85	891
0.85-0.9	171
0.9-0.95	44
0.95-1	21

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	0.9934	NPC91634
High Similarity	0.9934	NPC268718
High Similarity	0.9934	NPC150943
High Similarity	0.9801	NPC163527
High Similarity	0.9801	NPC181168
High Similarity	0.9801	NPC115281
High Similarity	0.974	NPC116759
High Similarity	0.974	NPC14294
High Similarity	0.9735	NPC32373
High Similarity	0.9735	NPC237946

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Drug Structure

NPD6234 OpenBabel08211709092D 35 39 0 0 1 0 0 0 0 0999 V2000 -5.8690 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4049 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 4.0000 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 -5.9540 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 5 20 1 0 0 0 0 6 12 2 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 19 2 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 24 1 0 0 0 0 15 10 1 6 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 23 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 20 26 2 0 0 0 0 20 34 1 0 0 0 0 21 12 1 1 0 0 0 21 22 1 0 0 0 0 22 25 1 1 0 0 0 23 27 1 0 0 0 0 24 34 1 1 0 0 0 25 28 2 0 0 0 0 25 31 1 0 0 0 0 27 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004867
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.16
ALogP	-1.7418
MLogP	3.22
XLogP	2.302
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	109.75
RO5 Violation	0