NPASS drugs

Drug Information

Drug ID:	NPD7184
Drug Name:
Molecular Formula:	C29H28O9
Canonical SMILES:	CCCOc1ccc2c(c1)[C@H]([C@@H]([C@H]2c1ccc2c(c1)OCO2)C(=O)O)c1ccc(cc1OCC(=O)O)OC
Standard InCHI:	InChI=1S/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33)/t26-,27+,28+/m0/s1
Standard InCHIKey:	UUAVCCWBNUITBB-UPRLRBBYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7184

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	284
0.1-0.2	1156
0.2-0.3	2226
0.3-0.4	4793
0.4-0.5	7525
0.5-0.6	3871
0.6-0.7	4412
0.7-0.8	6172
0.8-0.85	397
0.85-0.9	54
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	0.8922	NPC107739
High Similarity	0.8869	NPC23593
High Similarity	0.8869	NPC263955
High Similarity	0.882	NPC181168
High Similarity	0.882	NPC163527
High Similarity	0.882	NPC115281
High Similarity	0.8817	NPC29587
High Similarity	0.8765	NPC236089
High Similarity	0.875	NPC273578
High Similarity	0.8734	NPC149505
High Similarity	0.8727	NPC222531
High Similarity	0.8712	NPC96593
High Similarity	0.8712	NPC119910
High Similarity	0.8704	NPC19947
High Similarity	0.8704	NPC207584
High Similarity	0.8659	NPC115624
High Similarity	0.8659	NPC288149
High Similarity	0.8642	NPC32373
High Similarity	0.8642	NPC29727
High Similarity	0.8642	NPC237946
High Similarity	0.8634	NPC30009
High Similarity	0.8634	NPC103197
High Similarity	0.8623	NPC79322
High Similarity	0.8598	NPC91634
High Similarity	0.8598	NPC268718
High Similarity	0.8598	NPC150943
High Similarity	0.8571	NPC245948
High Similarity	0.8563	NPC320471
High Similarity	0.8563	NPC83049
High Similarity	0.8563	NPC118162
High Similarity	0.8562	NPC13985
High Similarity	0.8562	NPC210642
High Similarity	0.8554	NPC223006
High Similarity	0.8554	NPC134047
High Similarity	0.8554	NPC272750
High Similarity	0.8554	NPC173729
High Similarity	0.8553	NPC668
High Similarity	0.8553	NPC293757
High Similarity	0.8553	NPC477695
High Similarity	0.8553	NPC145569
High Similarity	0.8553	NPC216223
High Similarity	0.8553	NPC174512
High Similarity	0.8553	NPC474965
High Similarity	0.8545	NPC100465
High Similarity	0.8545	NPC152424
High Similarity	0.8544	NPC80230
High Similarity	0.8544	NPC304687
High Similarity	0.8544	NPC104024
High Similarity	0.8544	NPC65574
High Similarity	0.8544	NPC101755
High Similarity	0.8529	NPC474568
High Similarity	0.8521	NPC477883
High Similarity	0.8512	NPC311912
High Similarity	0.85	NPC24425
Intermediate Similarity	0.8494	NPC144557
Intermediate Similarity	0.8491	NPC304821
Intermediate Similarity	0.8485	NPC63061
Intermediate Similarity	0.8466	NPC238834
Intermediate Similarity	0.8462	NPC176586
Intermediate Similarity	0.8462	NPC210354
Intermediate Similarity	0.8462	NPC40237
Intermediate Similarity	0.8462	NPC151423
Intermediate Similarity	0.8462	NPC88557
Intermediate Similarity	0.8452	NPC475621
Intermediate Similarity	0.8447	NPC303519
Intermediate Similarity	0.8447	NPC477700
Intermediate Similarity	0.8447	NPC474975
Intermediate Similarity	0.8443	NPC116759
Intermediate Similarity	0.8443	NPC14294
Intermediate Similarity	0.8438	NPC262455
Intermediate Similarity	0.8438	NPC177476
Intermediate Similarity	0.8438	NPC477698
Intermediate Similarity	0.8434	NPC90336
Intermediate Similarity	0.8434	NPC258322
Intermediate Similarity	0.8434	NPC191352
Intermediate Similarity	0.843	NPC196771
Intermediate Similarity	0.8424	NPC329743
Intermediate Similarity	0.8424	NPC209473
Intermediate Similarity	0.8421	NPC477881
Intermediate Similarity	0.8415	NPC165483
Intermediate Similarity	0.8412	NPC91043
Intermediate Similarity	0.8409	NPC475360
Intermediate Similarity	0.8405	NPC473425
Intermediate Similarity	0.8395	NPC302610
Intermediate Similarity	0.8395	NPC477699
Intermediate Similarity	0.8395	NPC56184
Intermediate Similarity	0.8393	NPC477884
Intermediate Similarity	0.8385	NPC158635
Intermediate Similarity	0.8385	NPC229882
Intermediate Similarity	0.8383	NPC476244
Intermediate Similarity	0.8375	NPC262804
Intermediate Similarity	0.8375	NPC40654
Intermediate Similarity	0.8373	NPC73422
Intermediate Similarity	0.8373	NPC310399
Intermediate Similarity	0.8373	NPC474770
Intermediate Similarity	0.8373	NPC301089
Intermediate Similarity	0.8365	NPC87295
Intermediate Similarity	0.8363	NPC254071
Intermediate Similarity	0.8363	NPC149502
Intermediate Similarity	0.8363	NPC222665
Intermediate Similarity	0.8363	NPC271755
Intermediate Similarity	0.8354	NPC18211
Intermediate Similarity	0.8354	NPC191158
Intermediate Similarity	0.8354	NPC143092
Intermediate Similarity	0.8354	NPC177644
Intermediate Similarity	0.8354	NPC218841
Intermediate Similarity	0.8354	NPC475000
Intermediate Similarity	0.8354	NPC164152
Intermediate Similarity	0.8354	NPC92693
Intermediate Similarity	0.8353	NPC117911
Intermediate Similarity	0.8344	NPC65591
Intermediate Similarity	0.8344	NPC474606
Intermediate Similarity	0.8344	NPC474514
Intermediate Similarity	0.8344	NPC178574
Intermediate Similarity	0.8343	NPC174734
Intermediate Similarity	0.8343	NPC113093
Intermediate Similarity	0.8343	NPC474042
Intermediate Similarity	0.8343	NPC306475
Intermediate Similarity	0.8333	NPC164082
Intermediate Similarity	0.8333	NPC32079
Intermediate Similarity	0.8333	NPC475756
Intermediate Similarity	0.8324	NPC473713
Intermediate Similarity	0.8323	NPC319749
Intermediate Similarity	0.8323	NPC109061
Intermediate Similarity	0.8313	NPC230531
Intermediate Similarity	0.8313	NPC173726
Intermediate Similarity	0.8313	NPC474043
Intermediate Similarity	0.8313	NPC241600
Intermediate Similarity	0.8313	NPC215400
Intermediate Similarity	0.8304	NPC265214
Intermediate Similarity	0.8303	NPC189730
Intermediate Similarity	0.8303	NPC477380
Intermediate Similarity	0.8303	NPC163635
Intermediate Similarity	0.8294	NPC215802
Intermediate Similarity	0.8294	NPC42230
Intermediate Similarity	0.8294	NPC167231
Intermediate Similarity	0.8294	NPC185498
Intermediate Similarity	0.8294	NPC474948
Intermediate Similarity	0.8293	NPC136757
Intermediate Similarity	0.8293	NPC198461
Intermediate Similarity	0.8293	NPC348849
Intermediate Similarity	0.8293	NPC178195
Intermediate Similarity	0.8291	NPC477697
Intermediate Similarity	0.8291	NPC477696
Intermediate Similarity	0.8291	NPC106920
Intermediate Similarity	0.8291	NPC474288
Intermediate Similarity	0.8291	NPC470811
Intermediate Similarity	0.8291	NPC273657
Intermediate Similarity	0.8286	NPC170203
Intermediate Similarity	0.8284	NPC474647
Intermediate Similarity	0.8284	NPC475953
Intermediate Similarity	0.8282	NPC471154
Intermediate Similarity	0.8282	NPC476434
Intermediate Similarity	0.8276	NPC477880
Intermediate Similarity	0.8276	NPC477882
Intermediate Similarity	0.8274	NPC326278
Intermediate Similarity	0.8274	NPC280778
Intermediate Similarity	0.8272	NPC473989
Intermediate Similarity	0.8263	NPC470637
Intermediate Similarity	0.8261	NPC325720
Intermediate Similarity	0.8261	NPC316676
Intermediate Similarity	0.8256	NPC38438
Intermediate Similarity	0.8256	NPC474075
Intermediate Similarity	0.8256	NPC471922
Intermediate Similarity	0.8256	NPC471921
Intermediate Similarity	0.8256	NPC312006
Intermediate Similarity	0.8256	NPC20114
Intermediate Similarity	0.8256	NPC471920
Intermediate Similarity	0.8256	NPC178737
Intermediate Similarity	0.8256	NPC129930
Intermediate Similarity	0.8256	NPC469506
Intermediate Similarity	0.8256	NPC114550
Intermediate Similarity	0.8256	NPC292712
Intermediate Similarity	0.8253	NPC477885
Intermediate Similarity	0.825	NPC321696
Intermediate Similarity	0.825	NPC321958
Intermediate Similarity	0.825	NPC193779
Intermediate Similarity	0.8246	NPC41494
Intermediate Similarity	0.8246	NPC67424
Intermediate Similarity	0.8246	NPC216403
Intermediate Similarity	0.8246	NPC186100
Intermediate Similarity	0.8242	NPC186316
Intermediate Similarity	0.8242	NPC38699
Intermediate Similarity	0.8232	NPC299706
Intermediate Similarity	0.8232	NPC53669
Intermediate Similarity	0.8232	NPC77237
Intermediate Similarity	0.8232	NPC297271
Intermediate Similarity	0.8232	NPC144162
Intermediate Similarity	0.8232	NPC115466
Intermediate Similarity	0.8232	NPC245615
Intermediate Similarity	0.8232	NPC61604
Intermediate Similarity	0.8232	NPC16791
Intermediate Similarity	0.8232	NPC126405
Intermediate Similarity	0.8232	NPC308739
Intermediate Similarity	0.8232	NPC473236
Intermediate Similarity	0.8232	NPC217708
Intermediate Similarity	0.8232	NPC477377
Intermediate Similarity	0.8229	NPC244903
Intermediate Similarity	0.8228	NPC287124
Intermediate Similarity	0.8221	NPC224472

Drug Structure

NPD7184 OpenBabel08211711362D 40 44 0 0 1 0 0 0 0 0999 V2000 1.8894 6.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1984 5.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 3.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 4.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -0.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 2.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 3.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0649 -0.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 3.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 3.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6038 0.1205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 4.4067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 35 1 0 0 0 0 11 16 2 0 0 0 0 11 24 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 16 1 1 0 0 0 26 28 1 0 0 0 0 27 20 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000323
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	108002
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.17
ALogP	-1.7169
MLogP	3.66
XLogP	4.469
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	120.75
RO5 Violation	0