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 is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	62130
0.1-0.2	142628
0.2-0.3	6453
0.3-0.4	418
0.4-0.5	77
0.5-0.6	21
0.6-0.7	11
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6957	NPC210642
Remote Similarity	0.6957	NPC13985
Remote Similarity	0.6957	NPC160295
Remote Similarity	0.6571	NPC107909
Remote Similarity	0.6571	NPC293899
Remote Similarity	0.6471	NPC603930
Remote Similarity	0.6386	NPC116759
Remote Similarity	0.6386	NPC14294
Remote Similarity	0.6386	NPC40370
Remote Similarity	0.6207	NPC185498
Remote Similarity	0.6207	NPC599833
Remote Similarity	0.5889	NPC179240
Remote Similarity	0.5811	NPC30009
Remote Similarity	0.5811	NPC103197
Remote Similarity	0.5733	NPC91634
Remote Similarity	0.5733	NPC150943
Remote Similarity	0.5733	NPC268718
Remote Similarity	0.5513	NPC512765
Remote Similarity	0.5455	NPC273578
Remote Similarity	0.5455	NPC265431
Remote Similarity	0.54	NPC473803
Remote Similarity	0.54	NPC611936
Remote Similarity	0.5385	NPC236125
Remote Similarity	0.5316	NPC18980
Remote Similarity	0.5316	NPC163527
Remote Similarity	0.5316	NPC8838
Remote Similarity	0.5287	NPC152424
Remote Similarity	0.5287	NPC183435
Remote Similarity	0.5287	NPC282185
Remote Similarity	0.5287	NPC305954
Remote Similarity	0.5287	NPC301351
Remote Similarity	0.5281	NPC100465

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	0
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