NPASS drugs

Drug Information

Drug ID:	NPD7266
Drug Name:	acteoside
Molecular Formula:	C29H36O15
Canonical SMILES:	OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
Standard InCHI:	"InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1"
Standard InCHIKey:	FBSKJMQYURKNSU-ZLSOWSIRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7266

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	60970
0.1-0.2	126207
0.2-0.3	21686
0.3-0.4	2263
0.4-0.5	243
0.5-0.6	0
0.6-0.7	70
0.7-0.8	70
0.8-0.85	30
0.85-0.9	10
0.9-0.95	3
0.95-1	17

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
High Similarity	1.0	NPC304505
High Similarity	1.0	NPC216945
High Similarity	1.0	NPC327986
High Similarity	1.0	NPC253507
High Similarity	1.0	NPC197316
High Similarity	1.0	NPC124304
High Similarity	1.0	NPC28984
High Similarity	1.0	NPC126809
High Similarity	1.0	NPC145883
High Similarity	1.0	NPC89105
High Similarity	1.0	NPC88811
High Similarity	1.0	NPC214208
High Similarity	1.0	NPC223452
High Similarity	1.0	NPC55835
High Similarity	1.0	NPC114705
High Similarity	1.0	NPC573463
High Similarity	1.0	NPC611956
High Similarity	0.9221	NPC269141
High Similarity	0.9221	NPC528221
High Similarity	0.92	NPC137120
High Similarity	0.8947	NPC170597
High Similarity	0.8919	NPC301802
High Similarity	0.8919	NPC138899
High Similarity	0.8919	NPC206897
High Similarity	0.8919	NPC35880
High Similarity	0.8919	NPC576065
High Similarity	0.875	NPC565553
High Similarity	0.8625	NPC252292
High Similarity	0.8625	NPC223177
High Similarity	0.8519	NPC112
Intermediate Similarity	0.8421	NPC46137
Intermediate Similarity	0.8421	NPC589201
Intermediate Similarity	0.8415	NPC100998
Intermediate Similarity	0.8415	NPC111981
Intermediate Similarity	0.8415	NPC81211
Intermediate Similarity	0.8415	NPC284342
Intermediate Similarity	0.8415	NPC543785
Intermediate Similarity	0.8415	NPC578352
Intermediate Similarity	0.8375	NPC158752
Intermediate Similarity	0.8375	NPC507735
Intermediate Similarity	0.8293	NPC208616
Intermediate Similarity	0.825	NPC531549
Intermediate Similarity	0.8228	NPC76406
Intermediate Similarity	0.8228	NPC105080
Intermediate Similarity	0.8228	NPC177747
Intermediate Similarity	0.8228	NPC590352
Intermediate Similarity	0.8205	NPC483705
Intermediate Similarity	0.8193	NPC522091
Intermediate Similarity	0.8171	NPC298257
Intermediate Similarity	0.8171	NPC323260
Intermediate Similarity	0.8171	NPC134016
Intermediate Similarity	0.8171	NPC175214
Intermediate Similarity	0.8171	NPC170065
Intermediate Similarity	0.8171	NPC187659
Intermediate Similarity	0.8171	NPC499357
Intermediate Similarity	0.8171	NPC505230
Intermediate Similarity	0.8171	NPC527499
Intermediate Similarity	0.8125	NPC539718
Intermediate Similarity	0.8125	NPC611289
Intermediate Similarity	0.8077	NPC483706
Intermediate Similarity	0.7952	NPC245831
Intermediate Similarity	0.7882	NPC31929
Intermediate Similarity	0.7805	NPC263829
Intermediate Similarity	0.7805	NPC328638
Intermediate Similarity	0.7805	NPC523039
Intermediate Similarity	0.775	NPC83268
Intermediate Similarity	0.775	NPC89297
Intermediate Similarity	0.7738	NPC205864
Intermediate Similarity	0.7738	NPC242059
Intermediate Similarity	0.7738	NPC247032
Intermediate Similarity	0.7738	NPC184214
Intermediate Similarity	0.7738	NPC93211
Intermediate Similarity	0.7738	NPC537648
Intermediate Similarity	0.7738	NPC577381
Intermediate Similarity	0.7674	NPC96795
Intermediate Similarity	0.7674	NPC264632
Intermediate Similarity	0.7674	NPC207306
Intermediate Similarity	0.7619	NPC34587
Intermediate Similarity	0.7619	NPC262451
Intermediate Similarity	0.7586	NPC300894
Intermediate Similarity	0.7586	NPC215089
Intermediate Similarity	0.7586	NPC96769
Intermediate Similarity	0.7586	NPC119236
Intermediate Similarity	0.7586	NPC23845
Intermediate Similarity	0.7586	NPC322984
Intermediate Similarity	0.7586	NPC73477
Intermediate Similarity	0.7586	NPC603760
Intermediate Similarity	0.7558	NPC124746
Intermediate Similarity	0.7558	NPC34927
Intermediate Similarity	0.7558	NPC239478
Intermediate Similarity	0.7558	NPC165932
Intermediate Similarity	0.7558	NPC292918
Intermediate Similarity	0.7531	NPC274660
Intermediate Similarity	0.7531	NPC224284
Intermediate Similarity	0.7531	NPC198311
Intermediate Similarity	0.7531	NPC197503
Intermediate Similarity	0.7531	NPC142836
Intermediate Similarity	0.7531	NPC106764
Intermediate Similarity	0.7531	NPC576976
Intermediate Similarity	0.7531	NPC584218
Intermediate Similarity	0.7529	NPC558868
Intermediate Similarity	0.75	NPC576521
Intermediate Similarity	0.7442	NPC296954
Intermediate Similarity	0.7439	NPC236227
Intermediate Similarity	0.7439	NPC134405
Intermediate Similarity	0.7416	NPC106818
Intermediate Similarity	0.7386	NPC291327
Intermediate Similarity	0.7386	NPC193228
Intermediate Similarity	0.7386	NPC94717
Intermediate Similarity	0.7381	NPC504573
Intermediate Similarity	0.7381	NPC536976
Intermediate Similarity	0.7381	NPC539713
Intermediate Similarity	0.7349	NPC509324
Intermediate Similarity	0.7273	NPC69503
Intermediate Similarity	0.7253	NPC301161
Intermediate Similarity	0.7229	NPC68092
Intermediate Similarity	0.7195	NPC270199
Intermediate Similarity	0.7174	NPC510823
Intermediate Similarity	0.7159	NPC58176
Intermediate Similarity	0.7159	NPC532194
Intermediate Similarity	0.7143	NPC41223
Intermediate Similarity	0.7143	NPC112440
Intermediate Similarity	0.7143	NPC568124
Intermediate Similarity	0.7126	NPC247681
Intermediate Similarity	0.7126	NPC581422
Intermediate Similarity	0.7126	NPC592397
Intermediate Similarity	0.7097	NPC87403
Intermediate Similarity	0.7079	NPC544262
Intermediate Similarity	0.7079	NPC569388
Intermediate Similarity	0.7024	NPC223951
Remote Similarity	0.6989	NPC185255
Remote Similarity	0.6951	NPC105610
Remote Similarity	0.6951	NPC81515
Remote Similarity	0.6951	NPC521581
Remote Similarity	0.6941	NPC193346
Remote Similarity	0.6941	NPC139751
Remote Similarity	0.6889	NPC507879
Remote Similarity	0.6889	NPC610636
Remote Similarity	0.6883	NPC886
Remote Similarity	0.6883	NPC45360
Remote Similarity	0.6867	NPC202129
Remote Similarity	0.6835	NPC473285
Remote Similarity	0.6835	NPC508819
Remote Similarity	0.6786	NPC64141
Remote Similarity	0.6786	NPC232869
Remote Similarity	0.6786	NPC305908
Remote Similarity	0.6786	NPC88218
Remote Similarity	0.6786	NPC35199
Remote Similarity	0.6786	NPC604130
Remote Similarity	0.6778	NPC98717
Remote Similarity	0.6778	NPC568414
Remote Similarity	0.6747	NPC282779
Remote Similarity	0.6747	NPC14490
Remote Similarity	0.6747	NPC89669
Remote Similarity	0.6747	NPC202498
Remote Similarity	0.6747	NPC553138
Remote Similarity	0.6742	NPC199043
Remote Similarity	0.6742	NPC553030
Remote Similarity	0.6706	NPC559568
Remote Similarity	0.6702	NPC234209
Remote Similarity	0.6667	NPC476384
Remote Similarity	0.6667	NPC157950
Remote Similarity	0.6632	NPC495628
Remote Similarity	0.6632	NPC512974
Remote Similarity	0.6598	NPC94871
Remote Similarity	0.6593	NPC168142
Remote Similarity	0.6593	NPC594989
Remote Similarity	0.6591	NPC581675
Remote Similarity	0.6588	NPC239504
Remote Similarity	0.6562	NPC64195
Remote Similarity	0.6562	NPC563094
Remote Similarity	0.6556	NPC289402
Remote Similarity	0.6552	NPC518772
Remote Similarity	0.6552	NPC555762
Remote Similarity	0.6538	NPC45844
Remote Similarity	0.6538	NPC127639
Remote Similarity	0.6531	NPC275924
Remote Similarity	0.6531	NPC198580
Remote Similarity	0.6531	NPC241708
Remote Similarity	0.6531	NPC592293
Remote Similarity	0.6526	NPC259976
Remote Similarity	0.6526	NPC177465
Remote Similarity	0.6522	NPC117764
Remote Similarity	0.6495	NPC520859
Remote Similarity	0.6489	NPC271322
Remote Similarity	0.6484	NPC211722
Remote Similarity	0.6484	NPC52422
Remote Similarity	0.6484	NPC119537
Remote Similarity	0.6471	NPC312131
Remote Similarity	0.6471	NPC219216
Remote Similarity	0.6444	NPC102064
Remote Similarity	0.6429	NPC49992
Remote Similarity	0.6413	NPC114642
Remote Similarity	0.6404	NPC106677
Remote Similarity	0.6404	NPC257521
Remote Similarity	0.6404	NPC305807
Remote Similarity	0.6404	NPC503805
Remote Similarity	0.6404	NPC588665
Remote Similarity	0.6395	NPC524467
Remote Similarity	0.6364	NPC5105

Drug Structure

NPD7266 OpenBabel08211711362D 53 56 0 0 1 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 -3.4641 8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 3.4641 2.0000 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 5.1962 3.0000 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 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 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 -4.3301 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 6.5000 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 0.8660 3.5000 0.0000 C 0 0 2 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 -0.8660 -1.5000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 2 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 1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 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 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.0000 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 -2.5981 -1.5000 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 0.5000 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 -0.0000 -0.0000 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 -0.8660 3.5000 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 1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 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 -2.5981 -2.5000 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 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 2 14 1 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 14 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 40 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 30 1 0 0 0 0 13 1 1 1 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 12 1 1 0 0 0 20 26 1 0 0 0 0 20 42 1 0 0 0 0 21 35 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 6 0 0 0 23 24 1 0 0 0 0 23 37 1 1 0 0 0 24 29 1 0 0 0 0 24 38 1 1 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 39 1 6 0 0 0 26 27 1 0 0 0 0 26 43 1 6 0 0 0 27 44 1 1 0 0 0 28 40 1 1 0 0 0 28 42 1 0 0 0 0 29 41 1 0 0 0 0 29 44 1 6 0 0 0 30 45 1 0 0 0 0 31 46 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 34 49 1 0 0 0 0 36 50 1 0 0 0 0 37 51 1 0 0 0 0 38 52 1 0 0 0 0 39 53 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000106
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	624.21
ALogP	-4.2978
MLogP	3
XLogP	-0.202
HDA	11
HBD	9
Rotatable Bonds	21
TPSA	245.29
RO5 Violation	3