NPASS drugs

Drug Information

Drug ID:	NPD8055
Drug Name:
Molecular Formula:	C37H40O9
Canonical SMILES:	COc1cc(ccc1O)CC(=O)OCC1=C[C@H]2[C@H]3O[C@]4(O[C@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)[C@@H](C[C@@]3(O4)C(=C)C)C)Cc1ccccc1
Standard InCHI:	InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Standard InCHIKey:	DSDNAKHZNJAGHN-MXTYGGKSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8055

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	308
0.1-0.2	1120
0.2-0.3	2177
0.3-0.4	4087
0.4-0.5	6737
0.5-0.6	5381
0.6-0.7	4653
0.7-0.8	5999
0.8-0.85	412
0.85-0.9	14
0.9-0.95	0
0.95-1	2

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	1.0	NPC108191
High Similarity	1.0	NPC93685
High Similarity	0.8807	NPC188217
High Similarity	0.875	NPC254588
High Similarity	0.8701	NPC102367
High Similarity	0.8686	NPC469438
High Similarity	0.8636	NPC469397
High Similarity	0.8629	NPC316539
High Similarity	0.858	NPC469354
High Similarity	0.8571	NPC148185
High Similarity	0.8563	NPC44730
High Similarity	0.8563	NPC21956
High Similarity	0.8547	NPC186746
High Similarity	0.8547	NPC100420
High Similarity	0.8521	NPC473275
High Similarity	0.8521	NPC470896
Intermediate Similarity	0.8483	NPC260300
Intermediate Similarity	0.848	NPC66193
Intermediate Similarity	0.8471	NPC226759
Intermediate Similarity	0.8462	NPC38699
Intermediate Similarity	0.8457	NPC266545
Intermediate Similarity	0.8457	NPC202428
Intermediate Similarity	0.8439	NPC227297
Intermediate Similarity	0.8439	NPC134047
Intermediate Similarity	0.8439	NPC223006
Intermediate Similarity	0.8439	NPC272750
Intermediate Similarity	0.8439	NPC14294
Intermediate Similarity	0.8439	NPC116759
Intermediate Similarity	0.8439	NPC173729
Intermediate Similarity	0.8421	NPC275477
Intermediate Similarity	0.8412	NPC163635
Intermediate Similarity	0.8409	NPC179240
Intermediate Similarity	0.8409	NPC472803
Intermediate Similarity	0.84	NPC177362
Intermediate Similarity	0.84	NPC185498
Intermediate Similarity	0.8393	NPC267091
Intermediate Similarity	0.8389	NPC6709
Intermediate Similarity	0.8382	NPC144557
Intermediate Similarity	0.8382	NPC61891
Intermediate Similarity	0.838	NPC267549
Intermediate Similarity	0.838	NPC80360
Intermediate Similarity	0.838	NPC469418
Intermediate Similarity	0.8372	NPC268718
Intermediate Similarity	0.8372	NPC150943
Intermediate Similarity	0.8372	NPC91634
Intermediate Similarity	0.8352	NPC186100
Intermediate Similarity	0.8352	NPC216403
Intermediate Similarity	0.8352	NPC41494
Intermediate Similarity	0.8343	NPC88176
Intermediate Similarity	0.8343	NPC469396
Intermediate Similarity	0.8343	NPC200726
Intermediate Similarity	0.8343	NPC146277
Intermediate Similarity	0.8343	NPC149002
Intermediate Similarity	0.8343	NPC19380
Intermediate Similarity	0.8343	NPC471823
Intermediate Similarity	0.8343	NPC469458
Intermediate Similarity	0.8333	NPC244903
Intermediate Similarity	0.8333	NPC243891
Intermediate Similarity	0.8333	NPC45943
Intermediate Similarity	0.8333	NPC109990
Intermediate Similarity	0.8333	NPC195114
Intermediate Similarity	0.8324	NPC67629
Intermediate Similarity	0.8324	NPC79736
Intermediate Similarity	0.8324	NPC152424
Intermediate Similarity	0.8324	NPC196771
Intermediate Similarity	0.8324	NPC100465
Intermediate Similarity	0.8324	NPC471134
Intermediate Similarity	0.8324	NPC475299
Intermediate Similarity	0.8314	NPC469384
Intermediate Similarity	0.8314	NPC179914
Intermediate Similarity	0.8314	NPC76211
Intermediate Similarity	0.8305	NPC180768
Intermediate Similarity	0.8305	NPC477883
Intermediate Similarity	0.8295	NPC286809
Intermediate Similarity	0.8295	NPC128403
Intermediate Similarity	0.8287	NPC170203
Intermediate Similarity	0.8286	NPC180586
Intermediate Similarity	0.8286	NPC475738
Intermediate Similarity	0.8284	NPC93498
Intermediate Similarity	0.8284	NPC163883
Intermediate Similarity	0.8284	NPC478268
Intermediate Similarity	0.8284	NPC476434
Intermediate Similarity	0.8276	NPC145847
Intermediate Similarity	0.8268	NPC473630
Intermediate Similarity	0.8268	NPC193377
Intermediate Similarity	0.8258	NPC477617
Intermediate Similarity	0.8256	NPC475663
Intermediate Similarity	0.8256	NPC286919
Intermediate Similarity	0.8256	NPC115281
Intermediate Similarity	0.8256	NPC163527
Intermediate Similarity	0.8256	NPC181168
Intermediate Similarity	0.8253	NPC98356
Intermediate Similarity	0.8251	NPC96194
Intermediate Similarity	0.8251	NPC299855
Intermediate Similarity	0.8249	NPC88557
Intermediate Similarity	0.8246	NPC159692
Intermediate Similarity	0.8246	NPC49297
Intermediate Similarity	0.8246	NPC145425
Intermediate Similarity	0.8246	NPC131532
Intermediate Similarity	0.8242	NPC473776
Intermediate Similarity	0.8242	NPC473205
Intermediate Similarity	0.8239	NPC469419
Intermediate Similarity	0.8239	NPC306475
Intermediate Similarity	0.8239	NPC469459
Intermediate Similarity	0.8235	NPC178574
Intermediate Similarity	0.8235	NPC299706
Intermediate Similarity	0.8235	NPC115466
Intermediate Similarity	0.8235	NPC65591
Intermediate Similarity	0.8235	NPC245615
Intermediate Similarity	0.8235	NPC61604
Intermediate Similarity	0.8229	NPC100425
Intermediate Similarity	0.8229	NPC161151
Intermediate Similarity	0.8222	NPC475613
Intermediate Similarity	0.8222	NPC156635
Intermediate Similarity	0.8218	NPC469889
Intermediate Similarity	0.8218	NPC216916
Intermediate Similarity	0.8214	NPC478242
Intermediate Similarity	0.8212	NPC477881
Intermediate Similarity	0.8212	NPC473467
Intermediate Similarity	0.8212	NPC475197
Intermediate Similarity	0.8208	NPC477188
Intermediate Similarity	0.8208	NPC477190
Intermediate Similarity	0.8208	NPC43304
Intermediate Similarity	0.8208	NPC478269
Intermediate Similarity	0.8208	NPC68619
Intermediate Similarity	0.8207	NPC189704
Intermediate Similarity	0.8207	NPC475360
Intermediate Similarity	0.8198	NPC228357
Intermediate Similarity	0.8198	NPC471405
Intermediate Similarity	0.8198	NPC237946
Intermediate Similarity	0.8198	NPC32373
Intermediate Similarity	0.8198	NPC11411
Intermediate Similarity	0.8192	NPC208818
Intermediate Similarity	0.8192	NPC311912
Intermediate Similarity	0.8192	NPC471860
Intermediate Similarity	0.8187	NPC103197
Intermediate Similarity	0.8187	NPC181924
Intermediate Similarity	0.8187	NPC30009
Intermediate Similarity	0.8182	NPC474301
Intermediate Similarity	0.8182	NPC222531
Intermediate Similarity	0.8182	NPC476358
Intermediate Similarity	0.8182	NPC40138
Intermediate Similarity	0.8177	NPC477880
Intermediate Similarity	0.8177	NPC477882
Intermediate Similarity	0.8177	NPC47191
Intermediate Similarity	0.8176	NPC203664
Intermediate Similarity	0.8171	NPC76687
Intermediate Similarity	0.8171	NPC164937
Intermediate Similarity	0.8171	NPC476011
Intermediate Similarity	0.8167	NPC171706
Intermediate Similarity	0.8167	NPC169645
Intermediate Similarity	0.8167	NPC108202
Intermediate Similarity	0.8167	NPC84482
Intermediate Similarity	0.8162	NPC476067
Intermediate Similarity	0.8162	NPC475121
Intermediate Similarity	0.8162	NPC205721
Intermediate Similarity	0.8161	NPC472961
Intermediate Similarity	0.8161	NPC24627
Intermediate Similarity	0.8161	NPC53889
Intermediate Similarity	0.8161	NPC472962
Intermediate Similarity	0.8156	NPC469776
Intermediate Similarity	0.8156	NPC469778
Intermediate Similarity	0.8156	NPC469774
Intermediate Similarity	0.8156	NPC32723
Intermediate Similarity	0.8156	NPC295941
Intermediate Similarity	0.8156	NPC469772
Intermediate Similarity	0.8156	NPC469777
Intermediate Similarity	0.8156	NPC469775
Intermediate Similarity	0.8156	NPC100925
Intermediate Similarity	0.8156	NPC469773
Intermediate Similarity	0.8156	NPC135334
Intermediate Similarity	0.815	NPC133984
Intermediate Similarity	0.815	NPC19947
Intermediate Similarity	0.815	NPC207584
Intermediate Similarity	0.815	NPC472860
Intermediate Similarity	0.815	NPC268602
Intermediate Similarity	0.815	NPC187205
Intermediate Similarity	0.8146	NPC117911
Intermediate Similarity	0.8142	NPC182693
Intermediate Similarity	0.8142	NPC199172
Intermediate Similarity	0.8142	NPC35924
Intermediate Similarity	0.814	NPC10205
Intermediate Similarity	0.814	NPC203757
Intermediate Similarity	0.8136	NPC83049
Intermediate Similarity	0.8136	NPC118162
Intermediate Similarity	0.8136	NPC263212
Intermediate Similarity	0.8136	NPC320471
Intermediate Similarity	0.8132	NPC198902
Intermediate Similarity	0.8129	NPC245948
Intermediate Similarity	0.8125	NPC291977
Intermediate Similarity	0.8125	NPC120012
Intermediate Similarity	0.8122	NPC211532
Intermediate Similarity	0.8122	NPC473713
Intermediate Similarity	0.8122	NPC472723
Intermediate Similarity	0.8122	NPC475054
Intermediate Similarity	0.8122	NPC233994
Intermediate Similarity	0.8121	NPC31751
Intermediate Similarity	0.8121	NPC253481
Intermediate Similarity	0.8121	NPC253722
Intermediate Similarity	0.8118	NPC230670

Drug Structure

NPD8055 OpenBabel08211712032D 48 54 0 0 1 0 0 0 0 0999 V2000 -3.4353 -1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6921 2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -0.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 0.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 -1.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4594 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4265 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 -0.0351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8021 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -1.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2545 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1246 3.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.5727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4743 -0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9733 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5751 -0.1974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7859 1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3327 2.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.8460 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6139 0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1328 3.8092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3875 -1.4419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5751 2.6308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9785 -0.8546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0144 -0.8194 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5910 0.5874 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6921 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 -0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 4.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3624 2.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7859 2.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5555 -1.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.1453 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 -10.1453 0.4319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3674 1.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 26 2 0 0 0 0 14 27 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 25 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 26 1 0 0 0 0 18 34 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 22 32 1 0 0 0 0 23 37 1 1 0 0 0 27 33 1 0 0 0 0 27 37 1 6 0 0 0 28 29 2 0 0 0 0 28 38 1 0 0 0 0 29 42 1 0 0 0 0 30 34 1 1 0 0 0 30 37 1 0 0 0 0 31 39 2 0 0 0 0 31 43 1 0 0 0 0 32 34 1 0 0 0 0 32 40 2 0 0 0 0 33 35 1 1 0 0 0 33 44 1 0 0 0 0 34 41 1 1 0 0 0 35 21 1 1 0 0 0 35 45 1 0 0 0 0 36 19 1 1 0 0 0 36 44 1 0 0 0 0 36 45 1 0 0 0 0 36 46 1 0 0 0 0 37 46 1 1 0 0 0 38 47 1 0 0 0 0 41 48 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000956
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5702546
ChEBI
CAS Number

Drug Properties

Molecular Weight	628.27
ALogP	0.9136
MLogP	4.54
XLogP	4.598
HDA	7
HBD	2
Rotatable Bonds	15
TPSA	120.75
RO5 Violation	0