NPASS drugs

Drug Information

Drug ID:	NPD7966
Drug Name:
Molecular Formula:	C35H46O14
Canonical SMILES:	CC[C@@H](C[C@@H](/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(O[C@@]1(C(=O)O)[C@](O)(C(=O)O)[C@H](O2)C(=O)O)CCC(=C)[C@H]([C@@H](Cc1ccccc1)C)OC(=O)C)C)C
Standard InCHI:	InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1
Standard InCHIKey:	DFKDOZMCHOGOBR-NCSQYGPNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7966

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	173
0.1-0.2	680
0.2-0.3	1532
0.3-0.4	3502
0.4-0.5	6281
0.5-0.6	10531
0.6-0.7	7245
0.7-0.8	891
0.8-0.85	51
0.85-0.9	4
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	0.8779	NPC237182
High Similarity	0.8779	NPC226101
High Similarity	0.8702	NPC231627
High Similarity	0.8538	NPC138798
Intermediate Similarity	0.8462	NPC141970
Intermediate Similarity	0.8462	NPC140561
Intermediate Similarity	0.8451	NPC477737
Intermediate Similarity	0.8397	NPC473881
Intermediate Similarity	0.838	NPC277053
Intermediate Similarity	0.838	NPC301946
Intermediate Similarity	0.837	NPC17567
Intermediate Similarity	0.8333	NPC317163
Intermediate Similarity	0.8322	NPC170668
Intermediate Similarity	0.8321	NPC470143
Intermediate Similarity	0.8321	NPC322503
Intermediate Similarity	0.831	NPC471912
Intermediate Similarity	0.831	NPC80895
Intermediate Similarity	0.8255	NPC477467
Intermediate Similarity	0.8235	NPC319995
Intermediate Similarity	0.8235	NPC289415
Intermediate Similarity	0.8231	NPC69425
Intermediate Similarity	0.8189	NPC29607
Intermediate Similarity	0.8188	NPC477735
Intermediate Similarity	0.8188	NPC477470
Intermediate Similarity	0.8188	NPC477474
Intermediate Similarity	0.8188	NPC477472
Intermediate Similarity	0.8138	NPC205389
Intermediate Similarity	0.8134	NPC476033
Intermediate Similarity	0.8134	NPC79608
Intermediate Similarity	0.8133	NPC49297
Intermediate Similarity	0.8133	NPC477736
Intermediate Similarity	0.8112	NPC45307
Intermediate Similarity	0.8112	NPC284957
Intermediate Similarity	0.8099	NPC474303
Intermediate Similarity	0.8099	NPC473497
Intermediate Similarity	0.8099	NPC475413
Intermediate Similarity	0.8095	NPC329657
Intermediate Similarity	0.8074	NPC198918
Intermediate Similarity	0.8074	NPC290276
Intermediate Similarity	0.8074	NPC10883
Intermediate Similarity	0.8074	NPC231888
Intermediate Similarity	0.8074	NPC92283
Intermediate Similarity	0.8074	NPC10121
Intermediate Similarity	0.8074	NPC204214
Intermediate Similarity	0.8074	NPC35338
Intermediate Similarity	0.8074	NPC124878
Intermediate Similarity	0.8074	NPC63404
Intermediate Similarity	0.8067	NPC181924
Intermediate Similarity	0.806	NPC162925
Intermediate Similarity	0.806	NPC87153
Intermediate Similarity	0.8027	NPC25484
Intermediate Similarity	0.8027	NPC232583
Intermediate Similarity	0.8015	NPC476096
Intermediate Similarity	0.8	NPC77651
Intermediate Similarity	0.8	NPC28069
Intermediate Similarity	0.7974	NPC43304
Intermediate Similarity	0.7974	NPC275477
Intermediate Similarity	0.7974	NPC477190
Intermediate Similarity	0.7974	NPC477188
Intermediate Similarity	0.7973	NPC471103
Intermediate Similarity	0.7973	NPC51602
Intermediate Similarity	0.7972	NPC77493
Intermediate Similarity	0.7956	NPC471024
Intermediate Similarity	0.7949	NPC102465
Intermediate Similarity	0.7941	NPC471026
Intermediate Similarity	0.7933	NPC473670
Intermediate Similarity	0.7933	NPC21410
Intermediate Similarity	0.7933	NPC472549
Intermediate Similarity	0.7926	NPC57607
Intermediate Similarity	0.7922	NPC66193
Intermediate Similarity	0.7922	NPC150893
Intermediate Similarity	0.7922	NPC329960
Intermediate Similarity	0.7922	NPC295408
Intermediate Similarity	0.7914	NPC209851
Intermediate Similarity	0.7914	NPC476976
Intermediate Similarity	0.7905	NPC477097
Intermediate Similarity	0.7905	NPC477101
Intermediate Similarity	0.7905	NPC477099
Intermediate Similarity	0.7887	NPC184109
Intermediate Similarity	0.7887	NPC86772
Intermediate Similarity	0.7883	NPC471025
Intermediate Similarity	0.7881	NPC106895
Intermediate Similarity	0.7874	NPC43584
Intermediate Similarity	0.7871	NPC471134
Intermediate Similarity	0.7867	NPC469477
Intermediate Similarity	0.7867	NPC133430
Intermediate Similarity	0.7867	NPC146310
Intermediate Similarity	0.7867	NPC477100
Intermediate Similarity	0.7867	NPC477098
Intermediate Similarity	0.7857	NPC15850
Intermediate Similarity	0.7842	NPC476977
Intermediate Similarity	0.7832	NPC475195
Intermediate Similarity	0.7832	NPC325805
Intermediate Similarity	0.7832	NPC272523
Intermediate Similarity	0.7829	NPC469417
Intermediate Similarity	0.7826	NPC301857
Intermediate Similarity	0.7821	NPC61891
Intermediate Similarity	0.7815	NPC282239
Intermediate Similarity	0.781	NPC147032
Intermediate Similarity	0.7806	NPC322420
Intermediate Similarity	0.7801	NPC38420
Intermediate Similarity	0.7801	NPC136608
Intermediate Similarity	0.78	NPC477905
Intermediate Similarity	0.78	NPC472548
Intermediate Similarity	0.7794	NPC244454
Intermediate Similarity	0.7785	NPC477471
Intermediate Similarity	0.7785	NPC7095
Intermediate Similarity	0.7785	NPC477466
Intermediate Similarity	0.7785	NPC477473
Intermediate Similarity	0.7785	NPC198455
Intermediate Similarity	0.7785	NPC112216
Intermediate Similarity	0.7785	NPC165260
Intermediate Similarity	0.7785	NPC161239
Intermediate Similarity	0.7785	NPC477469
Intermediate Similarity	0.7778	NPC469399
Intermediate Similarity	0.777	NPC119773
Intermediate Similarity	0.777	NPC473443
Intermediate Similarity	0.777	NPC475452
Intermediate Similarity	0.777	NPC475671
Intermediate Similarity	0.777	NPC143246
Intermediate Similarity	0.777	NPC474268
Intermediate Similarity	0.777	NPC11025
Intermediate Similarity	0.777	NPC475539
Intermediate Similarity	0.7763	NPC154675
Intermediate Similarity	0.7763	NPC217091
Intermediate Similarity	0.7756	NPC471493
Intermediate Similarity	0.7755	NPC471162
Intermediate Similarity	0.7755	NPC127857
Intermediate Similarity	0.7754	NPC477370
Intermediate Similarity	0.7746	NPC475262
Intermediate Similarity	0.7746	NPC290833
Intermediate Similarity	0.7746	NPC472247
Intermediate Similarity	0.7746	NPC265459
Intermediate Similarity	0.7746	NPC200154
Intermediate Similarity	0.774	NPC153214
Intermediate Similarity	0.774	NPC82467
Intermediate Similarity	0.7737	NPC477366
Intermediate Similarity	0.7737	NPC477363
Intermediate Similarity	0.773	NPC472248
Intermediate Similarity	0.7724	NPC242355
Intermediate Similarity	0.7722	NPC40138
Intermediate Similarity	0.7718	NPC250046
Intermediate Similarity	0.7718	NPC60509
Intermediate Similarity	0.7718	NPC81698
Intermediate Similarity	0.7717	NPC184633
Intermediate Similarity	0.7712	NPC472393
Intermediate Similarity	0.7707	NPC325732
Intermediate Similarity	0.7707	NPC324769
Intermediate Similarity	0.7703	NPC210330
Intermediate Similarity	0.7703	NPC469513
Intermediate Similarity	0.7703	NPC475528
Intermediate Similarity	0.7698	NPC474111
Intermediate Similarity	0.7698	NPC225103
Intermediate Similarity	0.7698	NPC37968
Intermediate Similarity	0.7698	NPC329705
Intermediate Similarity	0.7697	NPC251139
Intermediate Similarity	0.7697	NPC112523
Intermediate Similarity	0.7697	NPC114410
Intermediate Similarity	0.7697	NPC5115
Intermediate Similarity	0.7692	NPC285221
Intermediate Similarity	0.7692	NPC194769
Intermediate Similarity	0.7687	NPC111466
Intermediate Similarity	0.7682	NPC240592
Intermediate Similarity	0.7682	NPC117346
Intermediate Similarity	0.7681	NPC477365
Intermediate Similarity	0.768	NPC19136
Intermediate Similarity	0.7676	NPC472250
Intermediate Similarity	0.7676	NPC88255
Intermediate Similarity	0.7676	NPC28836
Intermediate Similarity	0.7676	NPC136994
Intermediate Similarity	0.7674	NPC470825
Intermediate Similarity	0.7671	NPC63737
Intermediate Similarity	0.7671	NPC182869
Intermediate Similarity	0.7664	NPC246166
Intermediate Similarity	0.7662	NPC471102
Intermediate Similarity	0.766	NPC80599
Intermediate Similarity	0.766	NPC239358
Intermediate Similarity	0.766	NPC475569
Intermediate Similarity	0.766	NPC233860
Intermediate Similarity	0.7655	NPC324262
Intermediate Similarity	0.7655	NPC62800
Intermediate Similarity	0.7655	NPC475660
Intermediate Similarity	0.7655	NPC473440
Intermediate Similarity	0.7651	NPC212808
Intermediate Similarity	0.7647	NPC108286
Intermediate Similarity	0.7643	NPC472388
Intermediate Similarity	0.7635	NPC471100
Intermediate Similarity	0.7635	NPC40085
Intermediate Similarity	0.7635	NPC296659
Intermediate Similarity	0.7635	NPC63304
Intermediate Similarity	0.7635	NPC202391
Intermediate Similarity	0.7635	NPC471107
Intermediate Similarity	0.7635	NPC264270
Intermediate Similarity	0.7632	NPC475407
Intermediate Similarity	0.7632	NPC77719
Intermediate Similarity	0.7632	NPC472030
Intermediate Similarity	0.7632	NPC304876
Intermediate Similarity	0.7632	NPC472005
Intermediate Similarity	0.7632	NPC1173
Intermediate Similarity	0.7632	NPC249471

Drug Structure

NPD7966 OpenBabel08211712032D 54 56 0 0 1 0 0 0 0 0999 V2000 -2.4896 -6.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -6.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -5.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0347 2.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 4.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 5.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -5.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 7.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 6.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 7.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 5.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 6.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -4.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4194 1.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -4.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 5.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -5.8377 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5104 -4.9717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0466 2.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 4.2769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6633 4.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 5.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -3.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 3.4980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8963 -0.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4896 -1.5076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1027 -0.2513 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0162 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 -2.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.0751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0811 -0.9711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5049 -1.4030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6514 4.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -4.1056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8745 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 1.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 -0.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -1.7690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -2.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 -3.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 3.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 -2.3736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5534 0.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 -1.1292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 -0.0256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -1.7241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -4.0090 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 7 1 0 0 0 0 4 21 2 0 0 0 0 6 23 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 2 1 1 0 0 0 20 3 1 1 0 0 0 22 5 1 6 0 0 0 22 26 1 0 0 0 0 23 36 2 0 0 0 0 23 46 1 0 0 0 0 25 37 2 0 0 0 0 25 47 1 0 0 0 0 26 21 1 6 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 1 0 0 0 27 38 1 0 0 0 0 28 35 1 6 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 6 0 0 0 29 48 1 0 0 0 0 30 39 2 0 0 0 0 30 40 1 0 0 0 0 31 34 1 0 0 0 0 31 41 2 0 0 0 0 31 42 1 0 0 0 0 32 43 2 0 0 0 0 32 44 1 0 0 0 0 33 16 1 6 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 35 1 1 0 0 0 34 45 1 0 0 0 0 35 32 1 6 0 0 0 35 49 1 0 0 0 0 38 50 1 0 0 0 0 40 51 1 0 0 0 0 42 52 1 0 0 0 0 44 53 1 0 0 0 0 45 54 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006186
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438355
ChEBI
CAS Number

Drug Properties

Molecular Weight	690.29
ALogP	-1.7841
MLogP	3.77
XLogP	6.293
HDA	14
HBD	5
Rotatable Bonds	29
TPSA	223.42
RO5 Violation	3