NPASS drugs

Drug Information

Drug ID:	NPD7237
Drug Name:
Molecular Formula:	C29H33NO12
Canonical SMILES:	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1N)O)C
Standard InCHI:	InChI=1S/C29H33NO12/c1-11-36-9-20-27(40-11)25(32)23(30)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)24(31)19(5-12)35-3/h4-7,11,15,20-23,25-27,29,31-32H,8-10,30H2,1-3H3/t11?,15?,20?,21-,22+,23?,25?,26?,27?,29?/m1/s1
Standard InCHIKey:	FBXXLRBLSSYWAA-WXRMPKHTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7237

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	214
0.1-0.2	908
0.2-0.3	2416
0.3-0.4	5612
0.4-0.5	7095
0.5-0.6	5265
0.6-0.7	7102
0.7-0.8	2241
0.8-0.85	27
0.85-0.9	10
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.892	NPC185498
High Similarity	0.882	NPC179240
High Similarity	0.875	NPC14294
High Similarity	0.875	NPC116759
High Similarity	0.8652	NPC306475
High Similarity	0.8636	NPC152424
High Similarity	0.8636	NPC100465
High Similarity	0.858	NPC268718
High Similarity	0.858	NPC150943
High Similarity	0.858	NPC91634
Intermediate Similarity	0.8492	NPC222531
Intermediate Similarity	0.8427	NPC115624
Intermediate Similarity	0.8409	NPC32373
Intermediate Similarity	0.8409	NPC237946
Intermediate Similarity	0.8362	NPC19947
Intermediate Similarity	0.8362	NPC181168
Intermediate Similarity	0.8362	NPC207584
Intermediate Similarity	0.8362	NPC115281
Intermediate Similarity	0.8362	NPC163527
Intermediate Similarity	0.8295	NPC103197
Intermediate Similarity	0.8295	NPC30009
Intermediate Similarity	0.8268	NPC119910
Intermediate Similarity	0.8239	NPC178574
Intermediate Similarity	0.8239	NPC65591
Intermediate Similarity	0.8239	NPC245948
Intermediate Similarity	0.8222	NPC288149
Intermediate Similarity	0.8167	NPC96593
Intermediate Similarity	0.8125	NPC210642
Intermediate Similarity	0.8125	NPC13985
Intermediate Similarity	0.809	NPC136757
Intermediate Similarity	0.8081	NPC475768
Intermediate Similarity	0.8063	NPC470642
Intermediate Similarity	0.8011	NPC668
Intermediate Similarity	0.8011	NPC477695
Intermediate Similarity	0.8011	NPC174512
Intermediate Similarity	0.8011	NPC474965
Intermediate Similarity	0.8011	NPC293757
Intermediate Similarity	0.7989	NPC273578
Intermediate Similarity	0.7978	NPC477699
Intermediate Similarity	0.7966	NPC185955
Intermediate Similarity	0.7966	NPC260781
Intermediate Similarity	0.7966	NPC214326
Intermediate Similarity	0.7966	NPC9933
Intermediate Similarity	0.7966	NPC24425
Intermediate Similarity	0.7966	NPC149505
Intermediate Similarity	0.7966	NPC145979
Intermediate Similarity	0.7966	NPC469707
Intermediate Similarity	0.7966	NPC225815
Intermediate Similarity	0.7966	NPC182368
Intermediate Similarity	0.7966	NPC469706
Intermediate Similarity	0.7966	NPC218041
Intermediate Similarity	0.7957	NPC117911
Intermediate Similarity	0.795	NPC11708
Intermediate Similarity	0.7944	NPC238834
Intermediate Similarity	0.7937	NPC469397
Intermediate Similarity	0.7935	NPC25889
Intermediate Similarity	0.7933	NPC115466
Intermediate Similarity	0.7933	NPC245615
Intermediate Similarity	0.7933	NPC61604
Intermediate Similarity	0.7933	NPC299706
Intermediate Similarity	0.7921	NPC477700
Intermediate Similarity	0.791	NPC145569
Intermediate Similarity	0.791	NPC216223
Intermediate Similarity	0.7908	NPC476358
Intermediate Similarity	0.7906	NPC188217
Intermediate Similarity	0.7901	NPC478055
Intermediate Similarity	0.79	NPC80472
Intermediate Similarity	0.7898	NPC65574
Intermediate Similarity	0.7898	NPC101755
Intermediate Similarity	0.7898	NPC304687
Intermediate Similarity	0.7898	NPC80230
Intermediate Similarity	0.7898	NPC104024
Intermediate Similarity	0.7889	NPC473803
Intermediate Similarity	0.7877	NPC56184
Intermediate Similarity	0.7865	NPC230098
Intermediate Similarity	0.7853	NPC161609
Intermediate Similarity	0.7853	NPC275690
Intermediate Similarity	0.7849	NPC174734
Intermediate Similarity	0.7849	NPC474042
Intermediate Similarity	0.7845	NPC38699
Intermediate Similarity	0.7841	NPC212890
Intermediate Similarity	0.7833	NPC474606
Intermediate Similarity	0.7821	NPC32079
Intermediate Similarity	0.7817	NPC316412
Intermediate Similarity	0.7817	NPC315351
Intermediate Similarity	0.7812	NPC53680
Intermediate Similarity	0.7812	NPC208797
Intermediate Similarity	0.781	NPC252156
Intermediate Similarity	0.7809	NPC125570
Intermediate Similarity	0.7809	NPC262455
Intermediate Similarity	0.7809	NPC477698
Intermediate Similarity	0.7809	NPC177476
Intermediate Similarity	0.7806	NPC470646
Intermediate Similarity	0.7802	NPC163635
Intermediate Similarity	0.7801	NPC474650
Intermediate Similarity	0.7801	NPC80360
Intermediate Similarity	0.7801	NPC260300
Intermediate Similarity	0.7789	NPC193377
Intermediate Similarity	0.7784	NPC477702
Intermediate Similarity	0.7778	NPC292712
Intermediate Similarity	0.7778	NPC20114
Intermediate Similarity	0.7778	NPC471921
Intermediate Similarity	0.7778	NPC129930
Intermediate Similarity	0.7778	NPC312006
Intermediate Similarity	0.7778	NPC114550
Intermediate Similarity	0.7778	NPC471922
Intermediate Similarity	0.7778	NPC471154
Intermediate Similarity	0.7778	NPC474075
Intermediate Similarity	0.7778	NPC471920
Intermediate Similarity	0.7772	NPC470637
Intermediate Similarity	0.7772	NPC474661
Intermediate Similarity	0.7772	NPC475919
Intermediate Similarity	0.7765	NPC158635
Intermediate Similarity	0.7765	NPC229882
Intermediate Similarity	0.776	NPC195114
Intermediate Similarity	0.7754	NPC59516
Intermediate Similarity	0.7753	NPC130449
Intermediate Similarity	0.7753	NPC248132
Intermediate Similarity	0.7749	NPC196771
Intermediate Similarity	0.7749	NPC474607
Intermediate Similarity	0.7749	NPC297574
Intermediate Similarity	0.7749	NPC472723
Intermediate Similarity	0.7739	NPC109403
Intermediate Similarity	0.7739	NPC314738
Intermediate Similarity	0.7739	NPC261012
Intermediate Similarity	0.7737	NPC263119
Intermediate Similarity	0.7737	NPC166674
Intermediate Similarity	0.7737	NPC34436
Intermediate Similarity	0.7737	NPC46640
Intermediate Similarity	0.7737	NPC219600
Intermediate Similarity	0.7735	NPC473236
Intermediate Similarity	0.7732	NPC114120
Intermediate Similarity	0.7732	NPC186546
Intermediate Similarity	0.7732	NPC167045
Intermediate Similarity	0.7732	NPC476576
Intermediate Similarity	0.773	NPC109061
Intermediate Similarity	0.7727	NPC472713
Intermediate Similarity	0.7727	NPC472712
Intermediate Similarity	0.7727	NPC473046
Intermediate Similarity	0.7727	NPC118385
Intermediate Similarity	0.7727	NPC187774
Intermediate Similarity	0.7722	NPC475756
Intermediate Similarity	0.7722	NPC164082
Intermediate Similarity	0.7722	NPC303519
Intermediate Similarity	0.7717	NPC241600
Intermediate Similarity	0.7717	NPC173726
Intermediate Similarity	0.7716	NPC33256
Intermediate Similarity	0.7713	NPC311912
Intermediate Similarity	0.7709	NPC55158
Intermediate Similarity	0.7709	NPC51328
Intermediate Similarity	0.7709	NPC286235
Intermediate Similarity	0.7708	NPC35266
Intermediate Similarity	0.7705	NPC228357
Intermediate Similarity	0.7701	NPC475738
Intermediate Similarity	0.7696	NPC475794
Intermediate Similarity	0.7696	NPC469438
Intermediate Similarity	0.7696	NPC469354
Intermediate Similarity	0.7696	NPC474745
Intermediate Similarity	0.7684	NPC469778
Intermediate Similarity	0.7684	NPC38438
Intermediate Similarity	0.7684	NPC469773
Intermediate Similarity	0.7684	NPC469776
Intermediate Similarity	0.7684	NPC469774
Intermediate Similarity	0.7684	NPC469772
Intermediate Similarity	0.7684	NPC32723
Intermediate Similarity	0.7684	NPC469777
Intermediate Similarity	0.7684	NPC100925
Intermediate Similarity	0.7684	NPC295941
Intermediate Similarity	0.7684	NPC469775
Intermediate Similarity	0.7684	NPC286245
Intermediate Similarity	0.7684	NPC135334
Intermediate Similarity	0.7684	NPC272619
Intermediate Similarity	0.768	NPC473205
Intermediate Similarity	0.768	NPC476434
Intermediate Similarity	0.768	NPC57036
Intermediate Similarity	0.768	NPC21902
Intermediate Similarity	0.768	NPC473776
Intermediate Similarity	0.768	NPC302610
Intermediate Similarity	0.7676	NPC24627
Intermediate Similarity	0.7672	NPC88557
Intermediate Similarity	0.767	NPC470811
Intermediate Similarity	0.767	NPC477696
Intermediate Similarity	0.767	NPC477697
Intermediate Similarity	0.7668	NPC474746
Intermediate Similarity	0.7668	NPC475981
Intermediate Similarity	0.7667	NPC472709
Intermediate Similarity	0.7667	NPC473989
Intermediate Similarity	0.7667	NPC472710
Intermediate Similarity	0.7662	NPC202771
Intermediate Similarity	0.7662	NPC119818
Intermediate Similarity	0.7662	NPC2173
Intermediate Similarity	0.7662	NPC328700
Intermediate Similarity	0.7656	NPC67629
Intermediate Similarity	0.7656	NPC473713
Intermediate Similarity	0.7656	NPC79736
Intermediate Similarity	0.7654	NPC304821
Intermediate Similarity	0.7653	NPC313063
Intermediate Similarity	0.7653	NPC286301
Intermediate Similarity	0.765	NPC476065
Intermediate Similarity	0.765	NPC186316

Drug Structure

NPD7237 OpenBabel08211711362D 46 52 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3902 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 2.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 1.5827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 -3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 37 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 36 1 0 0 0 0 11 40 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 19 35 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 12 1 6 0 0 0 21 22 1 0 0 0 0 22 28 1 6 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 42 1 0 0 0 0 27 40 1 0 0 0 0 28 33 2 0 0 0 0 28 37 1 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002485
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	587.20
ALogP	-2.8599
MLogP	3.22
XLogP	0.132
HDA	8
HBD	3
Rotatable Bonds	11
TPSA	166.62
RO5 Violation	0