NPASS drugs

Drug Information

Drug ID:	NPD7909
Drug Name:
Molecular Formula:	C34H54O18
Canonical SMILES:	OC(C(CC(CC(C(=O)O)CC(C(=O)O)C)CC(C(=O)O)CC(C(=O)O)C)O)CC(CC(C(=O)O)CC(C(=O)O)C)CC(C(=O)O)CC(C(=O)O)C
Standard InCHI:	InChI=1S/C34H54O18/c1-15(27(37)38)5-21(31(45)46)9-19(10-22(32(47)48)6-16(2)28(39)40)13-25(35)26(36)14-20(11-23(33(49)50)7-17(3)29(41)42)12-24(34(51)52)8-18(4)30(43)44/h15-26,35-36H,5-14H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
Standard InCHIKey:	DIMNSINKXNMYFH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7909

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	199
0.1-0.2	2283
0.2-0.3	8167
0.3-0.4	9345
0.4-0.5	5725
0.5-0.6	4622
0.6-0.7	513
0.7-0.8	34
0.8-0.85	2
0.85-0.9	0
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
Intermediate Similarity	0.8333	NPC286842
Intermediate Similarity	0.8095	NPC470363
Intermediate Similarity	0.7941	NPC82315
Intermediate Similarity	0.7746	NPC475232
Intermediate Similarity	0.7746	NPC473699
Intermediate Similarity	0.7746	NPC474100
Intermediate Similarity	0.7746	NPC475260
Intermediate Similarity	0.7746	NPC51249
Intermediate Similarity	0.7746	NPC473775
Intermediate Similarity	0.7727	NPC235788
Intermediate Similarity	0.75	NPC476330
Intermediate Similarity	0.7467	NPC475616
Intermediate Similarity	0.7465	NPC470268
Intermediate Similarity	0.7463	NPC474552
Intermediate Similarity	0.7458	NPC324793
Intermediate Similarity	0.7458	NPC477878
Intermediate Similarity	0.7429	NPC319007
Intermediate Similarity	0.7391	NPC241949
Intermediate Similarity	0.7353	NPC314103
Intermediate Similarity	0.7333	NPC474003
Intermediate Similarity	0.7324	NPC28526
Intermediate Similarity	0.7313	NPC469923
Intermediate Similarity	0.7302	NPC53463
Intermediate Similarity	0.7302	NPC23155
Intermediate Similarity	0.7302	NPC469937
Intermediate Similarity	0.7302	NPC320588
Intermediate Similarity	0.7297	NPC228411
Intermediate Similarity	0.7288	NPC328497
Intermediate Similarity	0.7288	NPC324004
Intermediate Similarity	0.7288	NPC21844
Intermediate Similarity	0.7286	NPC469925
Intermediate Similarity	0.7167	NPC106872
Intermediate Similarity	0.7143	NPC72722
Intermediate Similarity	0.7119	NPC314679
Intermediate Similarity	0.7097	NPC100096
Intermediate Similarity	0.7015	NPC475821
Remote Similarity	0.6974	NPC474020
Remote Similarity	0.6949	NPC55023
Remote Similarity	0.6935	NPC90904
Remote Similarity	0.6914	NPC151176
Remote Similarity	0.6914	NPC3464
Remote Similarity	0.6914	NPC475963
Remote Similarity	0.6914	NPC473791
Remote Similarity	0.6912	NPC472021
Remote Similarity	0.6912	NPC469921
Remote Similarity	0.6883	NPC214030
Remote Similarity	0.6883	NPC83108
Remote Similarity	0.6875	NPC242771
Remote Similarity	0.6875	NPC100366
Remote Similarity	0.6875	NPC311642
Remote Similarity	0.6875	NPC164289
Remote Similarity	0.6867	NPC314364
Remote Similarity	0.6842	NPC217725
Remote Similarity	0.6835	NPC103634
Remote Similarity	0.6833	NPC30195
Remote Similarity	0.6833	NPC12438
Remote Similarity	0.6825	NPC314084
Remote Similarity	0.68	NPC291228
Remote Similarity	0.68	NPC308096
Remote Similarity	0.6795	NPC470014
Remote Similarity	0.679	NPC11620
Remote Similarity	0.6774	NPC304162
Remote Similarity	0.6774	NPC26253
Remote Similarity	0.6765	NPC469924
Remote Similarity	0.6765	NPC472019
Remote Similarity	0.6765	NPC472020
Remote Similarity	0.6765	NPC226602
Remote Similarity	0.6761	NPC469791
Remote Similarity	0.6721	NPC249754
Remote Similarity	0.6711	NPC317212
Remote Similarity	0.6709	NPC22742
Remote Similarity	0.6709	NPC85759
Remote Similarity	0.6709	NPC294748
Remote Similarity	0.6709	NPC477344
Remote Similarity	0.6709	NPC146992
Remote Similarity	0.6709	NPC158302
Remote Similarity	0.6709	NPC477346
Remote Similarity	0.6707	NPC474780
Remote Similarity	0.6667	NPC315525
Remote Similarity	0.6667	NPC121121
Remote Similarity	0.6667	NPC180199
Remote Similarity	0.6667	NPC469781
Remote Similarity	0.6667	NPC184550
Remote Similarity	0.6667	NPC135043
Remote Similarity	0.6667	NPC477919
Remote Similarity	0.6667	NPC55678
Remote Similarity	0.6667	NPC51662
Remote Similarity	0.6667	NPC185419
Remote Similarity	0.6627	NPC476715
Remote Similarity	0.6627	NPC329749
Remote Similarity	0.6627	NPC137033
Remote Similarity	0.6627	NPC475206
Remote Similarity	0.6625	NPC200446
Remote Similarity	0.6623	NPC132064
Remote Similarity	0.6623	NPC81052
Remote Similarity	0.6623	NPC472311
Remote Similarity	0.6623	NPC179858
Remote Similarity	0.6622	NPC475062
Remote Similarity	0.6613	NPC200618
Remote Similarity	0.6613	NPC131770
Remote Similarity	0.661	NPC67462
Remote Similarity	0.6585	NPC320936
Remote Similarity	0.6582	NPC185465
Remote Similarity	0.6582	NPC34046
Remote Similarity	0.6582	NPC224802
Remote Similarity	0.6582	NPC199965
Remote Similarity	0.6582	NPC476732
Remote Similarity	0.6582	NPC171426
Remote Similarity	0.6582	NPC80089
Remote Similarity	0.6582	NPC324700
Remote Similarity	0.6575	NPC472984
Remote Similarity	0.6575	NPC206601
Remote Similarity	0.6571	NPC469922
Remote Similarity	0.6557	NPC308301
Remote Similarity	0.6548	NPC472272
Remote Similarity	0.6548	NPC475019
Remote Similarity	0.6548	NPC228593
Remote Similarity	0.6548	NPC474762
Remote Similarity	0.6548	NPC470657
Remote Similarity	0.6548	NPC235196
Remote Similarity	0.6548	NPC474949
Remote Similarity	0.6548	NPC476015
Remote Similarity	0.6543	NPC475270
Remote Similarity	0.6543	NPC290012
Remote Similarity	0.6543	NPC472205
Remote Similarity	0.6543	NPC472203
Remote Similarity	0.6543	NPC472200
Remote Similarity	0.6543	NPC259294
Remote Similarity	0.6543	NPC472204
Remote Similarity	0.6543	NPC476071
Remote Similarity	0.6543	NPC472202
Remote Similarity	0.6543	NPC173328
Remote Similarity	0.6543	NPC475327
Remote Similarity	0.6543	NPC269318
Remote Similarity	0.6543	NPC307400
Remote Similarity	0.6543	NPC476087
Remote Similarity	0.6543	NPC186992
Remote Similarity	0.6543	NPC89843
Remote Similarity	0.6543	NPC119583
Remote Similarity	0.6543	NPC224953
Remote Similarity	0.6543	NPC143421
Remote Similarity	0.6543	NPC115013
Remote Similarity	0.6543	NPC477318
Remote Similarity	0.6543	NPC297768
Remote Similarity	0.6543	NPC44782
Remote Similarity	0.6543	NPC477317
Remote Similarity	0.6543	NPC184915
Remote Similarity	0.6543	NPC126685
Remote Similarity	0.6543	NPC477347
Remote Similarity	0.6543	NPC12933
Remote Similarity	0.6543	NPC475667
Remote Similarity	0.6543	NPC27289
Remote Similarity	0.6543	NPC183888
Remote Similarity	0.6543	NPC123204
Remote Similarity	0.6543	NPC472201
Remote Similarity	0.6543	NPC477331
Remote Similarity	0.6543	NPC477319
Remote Similarity	0.6543	NPC169345
Remote Similarity	0.6543	NPC238056
Remote Similarity	0.6538	NPC4209
Remote Similarity	0.6528	NPC215987
Remote Similarity	0.6528	NPC306805
Remote Similarity	0.6515	NPC319589
Remote Similarity	0.6512	NPC92974
Remote Similarity	0.6508	NPC476469
Remote Similarity	0.6506	NPC474776
Remote Similarity	0.6506	NPC9868
Remote Similarity	0.65	NPC80891
Remote Similarity	0.65	NPC472310
Remote Similarity	0.65	NPC320144
Remote Similarity	0.65	NPC74845
Remote Similarity	0.65	NPC201276
Remote Similarity	0.65	NPC209995
Remote Similarity	0.6494	NPC215030
Remote Similarity	0.6494	NPC167702
Remote Similarity	0.6494	NPC280026
Remote Similarity	0.6486	NPC478228
Remote Similarity	0.6486	NPC470956
Remote Similarity	0.6471	NPC248602
Remote Similarity	0.6471	NPC31349
Remote Similarity	0.6471	NPC239938
Remote Similarity	0.6471	NPC474765
Remote Similarity	0.6463	NPC102156
Remote Similarity	0.6463	NPC148740
Remote Similarity	0.6463	NPC30583
Remote Similarity	0.6456	NPC469867
Remote Similarity	0.6456	NPC169389
Remote Similarity	0.6456	NPC317913
Remote Similarity	0.6456	NPC70996
Remote Similarity	0.6456	NPC207010
Remote Similarity	0.6447	NPC478227
Remote Similarity	0.6441	NPC209970
Remote Similarity	0.6441	NPC248763
Remote Similarity	0.6441	NPC149184
Remote Similarity	0.6441	NPC196924
Remote Similarity	0.6441	NPC216630
Remote Similarity	0.6441	NPC171736
Remote Similarity	0.6441	NPC307783
Remote Similarity	0.6441	NPC325452
Remote Similarity	0.6438	NPC473899

Drug Structure

NPD7909 OpenBabel08211712032D 62 61 0 0 1 0 0 0 0 0999 V2000 7.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 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 0.8660 -4.5000 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 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 6.9282 -6.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 5.1962 -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 5.1962 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 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 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 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 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 H 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 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 15 1 0 0 0 0 5 21 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 10 22 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 20 1 0 0 0 0 12 24 1 0 0 0 0 13 19 1 0 0 0 0 13 25 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 36 1 0 0 0 0 27 37 2 0 0 0 0 27 38 1 0 0 0 0 28 39 2 0 0 0 0 28 40 1 0 0 0 0 29 41 2 0 0 0 0 29 42 1 0 0 0 0 30 43 2 0 0 0 0 30 44 1 0 0 0 0 31 45 2 0 0 0 0 31 46 1 0 0 0 0 32 47 2 0 0 0 0 32 48 1 0 0 0 0 33 49 2 0 0 0 0 33 50 1 0 0 0 0 34 51 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 36 54 1 0 0 0 0 38 55 1 0 0 0 0 40 56 1 0 0 0 0 42 57 1 0 0 0 0 44 58 1 0 0 0 0 46 59 1 0 0 0 0 48 60 1 0 0 0 0 50 61 1 0 0 0 0 52 62 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007561
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	750.33
ALogP	-1.9412
MLogP	3.22
XLogP	-0.118
HDA	18
HBD	10
Rotatable Bonds	43
TPSA	338.86
RO5 Violation	3