NPASS drugs

Drug Information

Drug ID:	NPD7472
Drug Name:	Hidrosmin
Molecular Formula:	C30H36O16
Canonical SMILES:	OCCOc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1c(=O)cc(o2)c1ccc(c(c1)O)OC
Standard InCHI:	"InChI=1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1"
Standard InCHIKey:	XYFLWVOTXWXNAM-WTNNCJBMSA-N
Max Developmental Stage:	Pre-clinical
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7472

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	82521
0.1-0.2	108295
0.2-0.3	14941
0.3-0.4	3939
0.4-0.5	1618
0.5-0.6	113
0.6-0.7	73
0.7-0.8	14
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
Intermediate Similarity	0.7849	NPC546553
Intermediate Similarity	0.7474	NPC323956
Intermediate Similarity	0.7474	NPC288714
Intermediate Similarity	0.7474	NPC209296
Intermediate Similarity	0.7474	NPC8198
Intermediate Similarity	0.7474	NPC217071
Intermediate Similarity	0.7474	NPC490233
Intermediate Similarity	0.7474	NPC574286
Intermediate Similarity	0.7474	NPC608435
Intermediate Similarity	0.7447	NPC475366
Intermediate Similarity	0.7113	NPC557159
Intermediate Similarity	0.7113	NPC571187
Intermediate Similarity	0.703	NPC533617
Intermediate Similarity	0.703	NPC594641
Remote Similarity	0.6979	NPC495976
Remote Similarity	0.6842	NPC473657
Remote Similarity	0.6842	NPC596811
Remote Similarity	0.6765	NPC76606
Remote Similarity	0.6765	NPC545070
Remote Similarity	0.6735	NPC116714
Remote Similarity	0.6735	NPC159636
Remote Similarity	0.6701	NPC473512
Remote Similarity	0.6667	NPC295613
Remote Similarity	0.6667	NPC259873
Remote Similarity	0.6667	NPC541818
Remote Similarity	0.6667	NPC585491
Remote Similarity	0.6633	NPC218636
Remote Similarity	0.66	NPC279268
Remote Similarity	0.66	NPC520342
Remote Similarity	0.66	NPC584351
Remote Similarity	0.6566	NPC475497
Remote Similarity	0.6566	NPC549862
Remote Similarity	0.6531	NPC22062
Remote Similarity	0.6531	NPC129827
Remote Similarity	0.6531	NPC473634
Remote Similarity	0.6531	NPC255881
Remote Similarity	0.6531	NPC310604
Remote Similarity	0.6531	NPC138811
Remote Similarity	0.6531	NPC562895
Remote Similarity	0.6531	NPC586071
Remote Similarity	0.6531	NPC594953
Remote Similarity	0.6531	NPC609252
Remote Similarity	0.65	NPC145820
Remote Similarity	0.65	NPC290771
Remote Similarity	0.65	NPC203152
Remote Similarity	0.65	NPC32543
Remote Similarity	0.65	NPC513428
Remote Similarity	0.65	NPC515024
Remote Similarity	0.65	NPC515326
Remote Similarity	0.6465	NPC86354
Remote Similarity	0.6465	NPC569621
Remote Similarity	0.6429	NPC550734
Remote Similarity	0.64	NPC284277
Remote Similarity	0.64	NPC582172
Remote Similarity	0.64	NPC587404
Remote Similarity	0.6373	NPC526404
Remote Similarity	0.6364	NPC532498
Remote Similarity	0.6364	NPC557887
Remote Similarity	0.6346	NPC585117
Remote Similarity	0.63	NPC204693
Remote Similarity	0.63	NPC157663
Remote Similarity	0.63	NPC102765
Remote Similarity	0.63	NPC545724
Remote Similarity	0.63	NPC602967
Remote Similarity	0.6275	NPC505740
Remote Similarity	0.6275	NPC544627
Remote Similarity	0.6263	NPC528069
Remote Similarity	0.6214	NPC222884
Remote Similarity	0.6214	NPC532928
Remote Similarity	0.62	NPC210073
Remote Similarity	0.62	NPC298006
Remote Similarity	0.62	NPC275394
Remote Similarity	0.62	NPC546599
Remote Similarity	0.62	NPC597155
Remote Similarity	0.62	NPC602579
Remote Similarity	0.6139	NPC10171
Remote Similarity	0.6139	NPC587451
Remote Similarity	0.6139	NPC592383
Remote Similarity	0.6117	NPC515818
Remote Similarity	0.6117	NPC549595
Remote Similarity	0.61	NPC15358
Remote Similarity	0.61	NPC556788
Remote Similarity	0.61	NPC570947
Remote Similarity	0.6078	NPC16281
Remote Similarity	0.6078	NPC589115
Remote Similarity	0.6071	NPC198199
Remote Similarity	0.6	NPC591853
Remote Similarity	0.598	NPC539496
Remote Similarity	0.5979	NPC522182
Remote Similarity	0.5979	NPC522614
Remote Similarity	0.5979	NPC596078
Remote Similarity	0.5962	NPC51604
Remote Similarity	0.5962	NPC473327
Remote Similarity	0.5962	NPC493609
Remote Similarity	0.5962	NPC529031
Remote Similarity	0.5962	NPC562689
Remote Similarity	0.5962	NPC580617
Remote Similarity	0.5941	NPC44931
Remote Similarity	0.5941	NPC64850
Remote Similarity	0.5941	NPC530564
Remote Similarity	0.5913	NPC120952
Remote Similarity	0.5905	NPC564370
Remote Similarity	0.5882	NPC49232
Remote Similarity	0.5882	NPC516898
Remote Similarity	0.5882	NPC592710
Remote Similarity	0.5833	NPC238338
Remote Similarity	0.5833	NPC575794
Remote Similarity	0.5833	NPC576285
Remote Similarity	0.5825	NPC64435
Remote Similarity	0.5784	NPC554153
Remote Similarity	0.578	NPC511323
Remote Similarity	0.5769	NPC98862
Remote Similarity	0.5769	NPC579039
Remote Similarity	0.5769	NPC594438
Remote Similarity	0.5741	NPC195807
Remote Similarity	0.5741	NPC518073
Remote Similarity	0.5739	NPC279534
Remote Similarity	0.5728	NPC152156
Remote Similarity	0.5728	NPC498841
Remote Similarity	0.5728	NPC533103
Remote Similarity	0.5728	NPC540820
Remote Similarity	0.5714	NPC294829
Remote Similarity	0.5684	NPC82905
Remote Similarity	0.5673	NPC140755
Remote Similarity	0.566	NPC515719
Remote Similarity	0.5648	NPC498591
Remote Similarity	0.5648	NPC537146
Remote Similarity	0.5612	NPC54889
Remote Similarity	0.5612	NPC496523
Remote Similarity	0.5607	NPC176808
Remote Similarity	0.5607	NPC488089
Remote Similarity	0.5607	NPC55802
Remote Similarity	0.5607	NPC189156
Remote Similarity	0.5607	NPC498529
Remote Similarity	0.5607	NPC500708
Remote Similarity	0.5607	NPC510095
Remote Similarity	0.5607	NPC511495
Remote Similarity	0.5607	NPC552783
Remote Similarity	0.5607	NPC553311
Remote Similarity	0.5607	NPC596431
Remote Similarity	0.56	NPC209766
Remote Similarity	0.5588	NPC10519
Remote Similarity	0.5577	NPC170947
Remote Similarity	0.5577	NPC37959
Remote Similarity	0.5577	NPC496489
Remote Similarity	0.5577	NPC511808
Remote Similarity	0.5577	NPC538286
Remote Similarity	0.5577	NPC556179
Remote Similarity	0.5577	NPC576561
Remote Similarity	0.5577	NPC593964
Remote Similarity	0.5566	NPC581916
Remote Similarity	0.5556	NPC495416
Remote Similarity	0.5545	NPC244875
Remote Similarity	0.5524	NPC206422
Remote Similarity	0.5524	NPC116698
Remote Similarity	0.5524	NPC282176
Remote Similarity	0.5524	NPC195709
Remote Similarity	0.5524	NPC206102
Remote Similarity	0.5524	NPC161701
Remote Similarity	0.5524	NPC496439
Remote Similarity	0.5524	NPC518063
Remote Similarity	0.5524	NPC520396
Remote Similarity	0.5524	NPC530423
Remote Similarity	0.5524	NPC559232
Remote Similarity	0.5524	NPC571058
Remote Similarity	0.5524	NPC596476
Remote Similarity	0.5521	NPC582210
Remote Similarity	0.5514	NPC134340
Remote Similarity	0.5514	NPC273586
Remote Similarity	0.5514	NPC49541
Remote Similarity	0.5514	NPC81945
Remote Similarity	0.5514	NPC473623
Remote Similarity	0.5514	NPC167106
Remote Similarity	0.5514	NPC189955
Remote Similarity	0.5514	NPC147162
Remote Similarity	0.5514	NPC500021
Remote Similarity	0.5514	NPC533052
Remote Similarity	0.5514	NPC537837
Remote Similarity	0.551	NPC504722
Remote Similarity	0.551	NPC542778
Remote Similarity	0.551	NPC610763
Remote Similarity	0.5505	NPC502508
Remote Similarity	0.5505	NPC578374
Remote Similarity	0.55	NPC22832
Remote Similarity	0.55	NPC318880
Remote Similarity	0.55	NPC284960
Remote Similarity	0.5481	NPC523567
Remote Similarity	0.5481	NPC571492
Remote Similarity	0.5472	NPC543360
Remote Similarity	0.5446	NPC498460
Remote Similarity	0.5446	NPC564716
Remote Similarity	0.5437	NPC247751
Remote Similarity	0.5437	NPC594429
Remote Similarity	0.5431	NPC507436
Remote Similarity	0.5429	NPC537382
Remote Similarity	0.5429	NPC551658
Remote Similarity	0.5429	NPC559094
Remote Similarity	0.5421	NPC511432
Remote Similarity	0.5421	NPC519038
Remote Similarity	0.5421	NPC541008

Drug Structure

NPD7472 OpenBabel08211712022D 54 58 0 0 1 0 0 0 0 0999 V2000 5.1962 -1.0000 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 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 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 -1.7321 3.0000 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 -5.1962 3.0000 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 4.3301 -1.5000 0.0000 C 0 0 1 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 2.0000 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 -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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 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 4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 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 5.1962 -3.0000 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 3.4641 -4.0000 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 1.7321 -3.0000 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 -8.6603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.8660 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 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 7.5000 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 5.1962 -4.0000 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 4.3301 -4.5000 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 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 40 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 41 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 42 1 0 0 0 0 12 1 1 1 0 0 0 12 23 1 0 0 0 0 12 43 1 0 0 0 0 13 18 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 2 0 0 0 0 17 40 1 0 0 0 0 18 45 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 11 1 6 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 23 25 1 0 0 0 0 23 34 1 6 0 0 0 24 26 1 0 0 0 0 24 35 1 1 0 0 0 25 27 1 0 0 0 0 25 36 1 1 0 0 0 26 28 1 0 0 0 0 26 37 1 6 0 0 0 27 29 1 0 0 0 0 27 38 1 1 0 0 0 28 30 1 0 0 0 0 28 39 1 1 0 0 0 29 42 1 6 0 0 0 29 43 1 0 0 0 0 30 44 1 6 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 34 49 1 0 0 0 0 35 50 1 0 0 0 0 36 51 1 0 0 0 0 37 52 1 0 0 0 0 38 53 1 0 0 0 0 39 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001504
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3087722
ChEBI
CAS Number

Drug Properties

Molecular Weight	652.2
ALogP	-5.061
MLogP	3
XLogP	-1.009
HDA	11
HBD	8
Rotatable Bonds	20
TPSA	243.52
RO5 Violation	2