NPASS drugs

Drug Information

Drug ID:	NPD7329
Drug Name:	Tetragalacturonic Acid Hydroxymethylester
Molecular Formula:	C29H44O28
Canonical SMILES:	OCOC(=O)[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)C(=O)OCO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](C(=O)OCC)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C(=O)OCO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	InChI=1S/C29H44O28/c1-2-47-24(44)20-16(53-27-12(39)6(33)7(34)18(55-27)23(43)48-3-30)9(36)13(40)29(56-20)54-17-10(37)14(41)28(57-21(17)26(46)50-5-32)52-15-8(35)11(38)22(42)51-19(15)25(45)49-4-31/h6-22,27-42H,2-5H2,1H3/t6-,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,27-,28-,29-/m0/s1
Standard InCHIKey:	MTIIUKRETHUFRF-KLJDHDAFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7329

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	447
0.1-0.2	3842
0.2-0.3	9732
0.3-0.4	9617
0.4-0.5	4909
0.5-0.6	1907
0.6-0.7	327
0.7-0.8	63
0.8-0.85	45
0.85-0.9	1
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	0.863	NPC250619
Intermediate Similarity	0.8493	NPC32148
Intermediate Similarity	0.8333	NPC477350
Intermediate Similarity	0.8272	NPC238056
Intermediate Similarity	0.8272	NPC476087
Intermediate Similarity	0.8272	NPC186992
Intermediate Similarity	0.8272	NPC297768
Intermediate Similarity	0.8272	NPC477347
Intermediate Similarity	0.8272	NPC475327
Intermediate Similarity	0.8272	NPC475270
Intermediate Similarity	0.8272	NPC475667
Intermediate Similarity	0.8272	NPC269318
Intermediate Similarity	0.8272	NPC173328
Intermediate Similarity	0.8228	NPC476781
Intermediate Similarity	0.8228	NPC216883
Intermediate Similarity	0.8228	NPC476783
Intermediate Similarity	0.8228	NPC476782
Intermediate Similarity	0.8219	NPC12040
Intermediate Similarity	0.8219	NPC76881
Intermediate Similarity	0.8182	NPC225748
Intermediate Similarity	0.8182	NPC39266
Intermediate Similarity	0.8182	NPC169085
Intermediate Similarity	0.8182	NPC163812
Intermediate Similarity	0.8182	NPC9763
Intermediate Similarity	0.8125	NPC109887
Intermediate Similarity	0.8125	NPC146380
Intermediate Similarity	0.8125	NPC477323
Intermediate Similarity	0.8125	NPC281563
Intermediate Similarity	0.8125	NPC477329
Intermediate Similarity	0.8125	NPC475425
Intermediate Similarity	0.8125	NPC477328
Intermediate Similarity	0.8125	NPC477326
Intermediate Similarity	0.8125	NPC113745
Intermediate Similarity	0.8125	NPC477330
Intermediate Similarity	0.8125	NPC477320
Intermediate Similarity	0.8125	NPC477325
Intermediate Similarity	0.8072	NPC472352
Intermediate Similarity	0.8072	NPC60849
Intermediate Similarity	0.8072	NPC477332
Intermediate Similarity	0.8025	NPC477344
Intermediate Similarity	0.8025	NPC477346
Intermediate Similarity	0.8025	NPC85759
Intermediate Similarity	0.8025	NPC158302
Intermediate Similarity	0.8025	NPC294748
Intermediate Similarity	0.8025	NPC22742
Intermediate Similarity	0.8025	NPC146992
Intermediate Similarity	0.7949	NPC206823
Intermediate Similarity	0.7945	NPC258690
Intermediate Similarity	0.7945	NPC317651
Intermediate Similarity	0.7927	NPC267592
Intermediate Similarity	0.7922	NPC52268
Intermediate Similarity	0.7922	NPC53760
Intermediate Similarity	0.7895	NPC97736
Intermediate Similarity	0.7895	NPC50228
Intermediate Similarity	0.7831	NPC27289
Intermediate Similarity	0.7831	NPC472205
Intermediate Similarity	0.7831	NPC477331
Intermediate Similarity	0.7831	NPC477319
Intermediate Similarity	0.7831	NPC472200
Intermediate Similarity	0.7831	NPC184915
Intermediate Similarity	0.7831	NPC477317
Intermediate Similarity	0.7831	NPC44782
Intermediate Similarity	0.7831	NPC472204
Intermediate Similarity	0.7831	NPC169345
Intermediate Similarity	0.7831	NPC307400
Intermediate Similarity	0.7831	NPC472203
Intermediate Similarity	0.7831	NPC89843
Intermediate Similarity	0.7831	NPC126685
Intermediate Similarity	0.7831	NPC477318
Intermediate Similarity	0.7831	NPC119583
Intermediate Similarity	0.7831	NPC143421
Intermediate Similarity	0.7831	NPC224953
Intermediate Similarity	0.7831	NPC259294
Intermediate Similarity	0.7831	NPC472201
Intermediate Similarity	0.7831	NPC183888
Intermediate Similarity	0.7831	NPC290012
Intermediate Similarity	0.7831	NPC472202
Intermediate Similarity	0.7831	NPC123204
Intermediate Similarity	0.7831	NPC115013
Intermediate Similarity	0.7792	NPC211428
Intermediate Similarity	0.7792	NPC285003
Intermediate Similarity	0.7792	NPC241265
Intermediate Similarity	0.7662	NPC67099
Intermediate Similarity	0.7532	NPC206601
Intermediate Similarity	0.7529	NPC248415
Intermediate Similarity	0.7467	NPC268243
Intermediate Similarity	0.7397	NPC317023
Intermediate Similarity	0.7397	NPC320032
Intermediate Similarity	0.7368	NPC6848
Intermediate Similarity	0.7273	NPC471761
Intermediate Similarity	0.7273	NPC190418
Intermediate Similarity	0.7273	NPC471760
Intermediate Similarity	0.726	NPC220922
Intermediate Similarity	0.7237	NPC325773
Intermediate Similarity	0.7162	NPC322855
Intermediate Similarity	0.716	NPC185419
Intermediate Similarity	0.716	NPC184550
Intermediate Similarity	0.7073	NPC308096
Intermediate Similarity	0.7073	NPC291228
Intermediate Similarity	0.7053	NPC475540
Intermediate Similarity	0.7053	NPC473765
Intermediate Similarity	0.7053	NPC475241
Intermediate Similarity	0.7053	NPC475375
Intermediate Similarity	0.7053	NPC475164
Intermediate Similarity	0.7053	NPC473605
Intermediate Similarity	0.7053	NPC475593
Intermediate Similarity	0.7053	NPC475525
Intermediate Similarity	0.7053	NPC476066
Intermediate Similarity	0.7027	NPC472025
Remote Similarity	0.6989	NPC477349
Remote Similarity	0.6952	NPC477465
Remote Similarity	0.6941	NPC474003
Remote Similarity	0.6933	NPC290179
Remote Similarity	0.6933	NPC34877
Remote Similarity	0.6849	NPC303727
Remote Similarity	0.6842	NPC477345
Remote Similarity	0.6842	NPC477348
Remote Similarity	0.6842	NPC238264
Remote Similarity	0.6842	NPC163409
Remote Similarity	0.6842	NPC44682
Remote Similarity	0.68	NPC293692
Remote Similarity	0.6796	NPC228190
Remote Similarity	0.6796	NPC236753
Remote Similarity	0.6768	NPC42320
Remote Similarity	0.6768	NPC188453
Remote Similarity	0.6753	NPC477763
Remote Similarity	0.6753	NPC477755
Remote Similarity	0.6753	NPC477753
Remote Similarity	0.6753	NPC477757
Remote Similarity	0.6753	NPC477750
Remote Similarity	0.6753	NPC477762
Remote Similarity	0.6744	NPC110813
Remote Similarity	0.6739	NPC314364
Remote Similarity	0.6739	NPC51662
Remote Similarity	0.6731	NPC470622
Remote Similarity	0.6712	NPC58629
Remote Similarity	0.6712	NPC196612
Remote Similarity	0.6712	NPC242073
Remote Similarity	0.6712	NPC246558
Remote Similarity	0.6712	NPC67660
Remote Similarity	0.6712	NPC165198
Remote Similarity	0.6712	NPC89145
Remote Similarity	0.6712	NPC157514
Remote Similarity	0.6712	NPC107914
Remote Similarity	0.6712	NPC269166
Remote Similarity	0.6712	NPC145112
Remote Similarity	0.6667	NPC38295
Remote Similarity	0.6667	NPC473500
Remote Similarity	0.6667	NPC133377
Remote Similarity	0.6667	NPC179429
Remote Similarity	0.6667	NPC156089
Remote Similarity	0.6667	NPC470313
Remote Similarity	0.6636	NPC305261
Remote Similarity	0.663	NPC470657
Remote Similarity	0.6604	NPC157571
Remote Similarity	0.6602	NPC203974
Remote Similarity	0.6577	NPC302887
Remote Similarity	0.6577	NPC187618
Remote Similarity	0.6577	NPC470478
Remote Similarity	0.6575	NPC277878
Remote Similarity	0.6569	NPC231271
Remote Similarity	0.6569	NPC470519
Remote Similarity	0.6559	NPC31349
Remote Similarity	0.6538	NPC469826
Remote Similarity	0.6538	NPC207693
Remote Similarity	0.6526	NPC65665
Remote Similarity	0.6526	NPC120021
Remote Similarity	0.6526	NPC470573
Remote Similarity	0.6526	NPC231710
Remote Similarity	0.6526	NPC216826
Remote Similarity	0.6526	NPC270908
Remote Similarity	0.6518	NPC4749
Remote Similarity	0.6518	NPC187290
Remote Similarity	0.6518	NPC131469
Remote Similarity	0.6518	NPC21691
Remote Similarity	0.6518	NPC10607
Remote Similarity	0.6518	NPC475591
Remote Similarity	0.6518	NPC80986
Remote Similarity	0.6518	NPC313110
Remote Similarity	0.6518	NPC236870
Remote Similarity	0.6509	NPC469824
Remote Similarity	0.6486	NPC118440
Remote Similarity	0.6486	NPC236657
Remote Similarity	0.6476	NPC22709
Remote Similarity	0.646	NPC258617
Remote Similarity	0.646	NPC200049
Remote Similarity	0.646	NPC283417
Remote Similarity	0.646	NPC257211
Remote Similarity	0.646	NPC302543
Remote Similarity	0.6458	NPC110072
Remote Similarity	0.6447	NPC148424
Remote Similarity	0.6444	NPC21693
Remote Similarity	0.6444	NPC236649
Remote Similarity	0.6442	NPC137453
Remote Similarity	0.6442	NPC126753
Remote Similarity	0.6438	NPC326533
Remote Similarity	0.6438	NPC124963
Remote Similarity	0.6438	NPC233726
Remote Similarity	0.6438	NPC23134
Remote Similarity	0.6429	NPC86222

Drug Structure

NPD7329 OpenBabel08211711362D 70 73 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 0 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 5.1962 -3.0000 0.0000 O 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 -3.4641 -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 -4.3301 0.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 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 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 5.1962 2.0000 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 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 47 1 0 0 0 0 3 30 1 0 0 0 0 3 48 1 0 0 0 0 4 31 1 0 0 0 0 4 49 1 0 0 0 0 5 32 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 33 1 1 0 0 0 7 18 1 0 0 0 0 7 34 1 1 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 6 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 6 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 37 1 1 0 0 0 11 22 1 0 0 0 0 11 38 1 1 0 0 0 12 27 1 0 0 0 0 12 39 1 6 0 0 0 13 29 1 0 0 0 0 13 40 1 1 0 0 0 14 28 1 0 0 0 0 14 41 1 6 0 0 0 15 19 1 0 0 0 0 15 52 1 6 0 0 0 16 20 1 0 0 0 0 16 53 1 6 0 0 0 17 21 1 0 0 0 0 17 54 1 1 0 0 0 18 23 1 1 0 0 0 18 55 1 0 0 0 0 19 25 1 6 0 0 0 19 51 1 0 0 0 0 20 24 1 6 0 0 0 20 56 1 0 0 0 0 21 26 1 1 0 0 0 21 57 1 0 0 0 0 22 42 1 1 0 0 0 22 51 1 0 0 0 0 23 43 2 0 0 0 0 23 48 1 0 0 0 0 24 44 2 0 0 0 0 24 47 1 0 0 0 0 25 45 2 0 0 0 0 25 49 1 0 0 0 0 26 46 2 0 0 0 0 26 50 1 0 0 0 0 27 53 1 6 0 0 0 27 55 1 0 0 0 0 28 52 1 6 0 0 0 28 57 1 0 0 0 0 29 54 1 1 0 0 0 29 56 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	840.20
ALogP	-7.7622
MLogP	1.57
XLogP	-6.976
HDA	28
HBD	13
Rotatable Bonds	32
TPSA	432.8
RO5 Violation	3