NPASS drugs

Drug Information

Drug ID:	NPD8170
Drug Name:
Molecular Formula:	C39H62O14
Canonical SMILES:	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3C(=O)C[C@]3([C@H]2C[C@H]2[C@@H]3[C@H](C)[C@]3(O2)CC[C@H](CO3)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Standard InCHI:	InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)27-24(53-39)12-22-21-6-5-19-11-20(8-9-37(19,3)28(21)23(42)13-38(22,27)4)49-35-33(47)31(45)34(26(15-41)51-35)52-36-32(46)30(44)29(43)25(14-40)50-36/h17-22,24-36,40-41,43-47H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22+,24+,25-,26-,27+,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1
Standard InCHIKey:	VWMZIGBYZQUQOA-QEEMJVPDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8170

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	264
0.1-0.2	2142
0.2-0.3	5502
0.3-0.4	9620
0.4-0.5	5997
0.5-0.6	3720
0.6-0.7	2205
0.7-0.8	1182
0.8-0.85	124
0.85-0.9	120
0.9-0.95	4
0.95-1	10

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	0.9897	NPC215408
High Similarity	0.9697	NPC202898
High Similarity	0.9697	NPC92890
High Similarity	0.9697	NPC475319
High Similarity	0.96	NPC233433
High Similarity	0.96	NPC220836
High Similarity	0.96	NPC94086
High Similarity	0.96	NPC273002
High Similarity	0.96	NPC473817
High Similarity	0.96	NPC92297
High Similarity	0.9388	NPC80191
High Similarity	0.9388	NPC310031
High Similarity	0.9381	NPC20028
High Similarity	0.9091	NPC477172
High Similarity	0.899	NPC41843
High Similarity	0.8958	NPC477547
High Similarity	0.8958	NPC48339
High Similarity	0.8958	NPC177834
High Similarity	0.8958	NPC477451
High Similarity	0.8958	NPC141769
High Similarity	0.8958	NPC297348
High Similarity	0.8958	NPC325828
High Similarity	0.8958	NPC250393
High Similarity	0.8958	NPC234352
High Similarity	0.8958	NPC249204
High Similarity	0.8952	NPC477492
High Similarity	0.8911	NPC107385
High Similarity	0.8866	NPC253268
High Similarity	0.8866	NPC312678
High Similarity	0.8866	NPC217205
High Similarity	0.8866	NPC222731
High Similarity	0.8866	NPC291203
High Similarity	0.8866	NPC264101
High Similarity	0.8866	NPC179859
High Similarity	0.8866	NPC475436
High Similarity	0.8866	NPC291547
High Similarity	0.8866	NPC473851
High Similarity	0.8866	NPC294686
High Similarity	0.8866	NPC131693
High Similarity	0.8866	NPC174024
High Similarity	0.8866	NPC471464
High Similarity	0.8857	NPC473062
High Similarity	0.8857	NPC469824
High Similarity	0.8824	NPC470167
High Similarity	0.8796	NPC179429
High Similarity	0.8788	NPC472273
High Similarity	0.8776	NPC473727
High Similarity	0.8776	NPC474399
High Similarity	0.8776	NPC211354
High Similarity	0.8776	NPC107188
High Similarity	0.8776	NPC473610
High Similarity	0.8776	NPC6295
High Similarity	0.8776	NPC107962
High Similarity	0.8776	NPC475351
High Similarity	0.8776	NPC19400
High Similarity	0.8776	NPC206003
High Similarity	0.8774	NPC477489
High Similarity	0.8763	NPC144790
High Similarity	0.8763	NPC88962
High Similarity	0.8763	NPC161035
High Similarity	0.8763	NPC149400
High Similarity	0.875	NPC472079
High Similarity	0.875	NPC469826
High Similarity	0.8727	NPC108072
High Similarity	0.8725	NPC34562
High Similarity	0.8713	NPC178853
High Similarity	0.8687	NPC475625
High Similarity	0.8687	NPC98018
High Similarity	0.8687	NPC475643
High Similarity	0.8687	NPC128572
High Similarity	0.8687	NPC160426
High Similarity	0.8687	NPC287483
High Similarity	0.8687	NPC470864
High Similarity	0.8687	NPC132080
High Similarity	0.8687	NPC473601
High Similarity	0.8687	NPC195297
High Similarity	0.8687	NPC103616
High Similarity	0.8687	NPC470863
High Similarity	0.8687	NPC470865
High Similarity	0.8687	NPC30856
High Similarity	0.8687	NPC84111
High Similarity	0.8687	NPC304011
High Similarity	0.8687	NPC470866
High Similarity	0.8687	NPC121453
High Similarity	0.8687	NPC184617
High Similarity	0.8687	NPC284104
High Similarity	0.8687	NPC97700
High Similarity	0.8687	NPC116756
High Similarity	0.8687	NPC139271
High Similarity	0.8687	NPC232037
High Similarity	0.8673	NPC45959
High Similarity	0.8673	NPC252253
High Similarity	0.8673	NPC24960
High Similarity	0.8673	NPC473774
High Similarity	0.8667	NPC469825
High Similarity	0.8667	NPC236753
High Similarity	0.8667	NPC228190
High Similarity	0.8654	NPC203974
High Similarity	0.8641	NPC469827
High Similarity	0.8611	NPC79193
High Similarity	0.86	NPC470862
High Similarity	0.86	NPC307534
High Similarity	0.86	NPC232611
High Similarity	0.86	NPC274200
High Similarity	0.86	NPC476112
High Similarity	0.86	NPC470861
High Similarity	0.86	NPC303069
High Similarity	0.86	NPC51520
High Similarity	0.86	NPC470591
High Similarity	0.86	NPC83137
High Similarity	0.86	NPC210157
High Similarity	0.86	NPC115165
High Similarity	0.8586	NPC215570
High Similarity	0.8586	NPC305808
High Similarity	0.8571	NPC137004
High Similarity	0.8571	NPC172838
High Similarity	0.8558	NPC158367
High Similarity	0.8558	NPC119628
High Similarity	0.8558	NPC158051
High Similarity	0.8557	NPC65550
High Similarity	0.8557	NPC473542
High Similarity	0.8529	NPC108227
High Similarity	0.8529	NPC475574
High Similarity	0.8529	NPC476512
High Similarity	0.8529	NPC472081
High Similarity	0.8515	NPC473518
High Similarity	0.8515	NPC291548
High Similarity	0.85	NPC476728
High Similarity	0.85	NPC237071
High Similarity	0.85	NPC203434
High Similarity	0.85	NPC476510
High Similarity	0.85	NPC238796
High Similarity	0.85	NPC142264
High Similarity	0.85	NPC296936
Intermediate Similarity	0.8491	NPC87393
Intermediate Similarity	0.8491	NPC208333
Intermediate Similarity	0.8491	NPC227879
Intermediate Similarity	0.8485	NPC305418
Intermediate Similarity	0.8476	NPC475234
Intermediate Similarity	0.8476	NPC40716
Intermediate Similarity	0.8476	NPC138219
Intermediate Similarity	0.8476	NPC475630
Intermediate Similarity	0.8476	NPC126753
Intermediate Similarity	0.8469	NPC473830
Intermediate Similarity	0.8469	NPC307167
Intermediate Similarity	0.8469	NPC229801
Intermediate Similarity	0.8469	NPC204881
Intermediate Similarity	0.8469	NPC210759
Intermediate Similarity	0.8469	NPC149966
Intermediate Similarity	0.8469	NPC5632
Intermediate Similarity	0.8468	NPC161738
Intermediate Similarity	0.8462	NPC267637
Intermediate Similarity	0.8447	NPC114700
Intermediate Similarity	0.8447	NPC80640
Intermediate Similarity	0.8447	NPC134967
Intermediate Similarity	0.8447	NPC470029
Intermediate Similarity	0.8447	NPC470172
Intermediate Similarity	0.8447	NPC310138
Intermediate Similarity	0.8416	NPC233649
Intermediate Similarity	0.8416	NPC470028
Intermediate Similarity	0.8416	NPC477223
Intermediate Similarity	0.8416	NPC477222
Intermediate Similarity	0.8416	NPC475207
Intermediate Similarity	0.8411	NPC66513
Intermediate Similarity	0.8411	NPC470622
Intermediate Similarity	0.8396	NPC471626
Intermediate Similarity	0.8396	NPC231566
Intermediate Similarity	0.8396	NPC473688
Intermediate Similarity	0.8396	NPC262567
Intermediate Similarity	0.8384	NPC167644
Intermediate Similarity	0.8384	NPC473726
Intermediate Similarity	0.8384	NPC311246
Intermediate Similarity	0.8381	NPC273189
Intermediate Similarity	0.8381	NPC184805
Intermediate Similarity	0.8365	NPC473406
Intermediate Similarity	0.8365	NPC476837
Intermediate Similarity	0.8365	NPC139181
Intermediate Similarity	0.8365	NPC97260
Intermediate Similarity	0.8351	NPC281004
Intermediate Similarity	0.835	NPC476839
Intermediate Similarity	0.835	NPC476838
Intermediate Similarity	0.8333	NPC473616
Intermediate Similarity	0.8319	NPC182900
Intermediate Similarity	0.8319	NPC249553
Intermediate Similarity	0.8302	NPC471430
Intermediate Similarity	0.83	NPC3538
Intermediate Similarity	0.83	NPC477224
Intermediate Similarity	0.83	NPC309866
Intermediate Similarity	0.83	NPC175
Intermediate Similarity	0.83	NPC113500
Intermediate Similarity	0.8265	NPC131466
Intermediate Similarity	0.8265	NPC102725
Intermediate Similarity	0.8265	NPC20822
Intermediate Similarity	0.8265	NPC473472
Intermediate Similarity	0.8265	NPC82955
Intermediate Similarity	0.8261	NPC473505
Intermediate Similarity	0.8252	NPC80417
Intermediate Similarity	0.8246	NPC15918
Intermediate Similarity	0.8246	NPC169816
Intermediate Similarity	0.8246	NPC94072

Drug Structure

NPD8170 OpenBabel08211713002D 60 67 0 0 1 0 0 0 0 0999 V2000 2.6233 9.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 6.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 4.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2236 2.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 3.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 9.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6233 8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8223 5.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -6.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6233 8.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 9.0109 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5300 6.3653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6358 1.8729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4547 0.1503 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8223 3.7000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4156 4.6135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7600 2.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 6.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3183 -5.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0926 -3.2948 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7869 5.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2345 2.8909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7305 -6.7399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2640 -6.6354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3086 -2.2768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6707 -5.7219 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2792 -1.4677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0981 -3.1903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2737 -1.5723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0829 -4.9129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6413 1.9774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5790 4.7180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1233 7.2789 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7196 -6.9490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -5.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 2.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -7.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -7.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3031 -2.1722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -5.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 -0.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 7.2789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -0.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 -5.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -2.4858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -3.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 7.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -7.7580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 -5.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -8.4625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -8.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -2.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -6.4264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -0.4497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 37 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 38 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 1 1 1 0 0 0 18 27 1 0 0 0 0 18 39 1 1 0 0 0 19 37 1 6 0 0 0 20 49 1 6 0 0 0 21 6 1 1 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 38 1 6 0 0 0 23 28 1 0 0 0 0 23 42 2 0 0 0 0 24 12 1 6 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 14 1 1 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 26 15 1 1 0 0 0 26 34 1 0 0 0 0 26 51 1 0 0 0 0 27 38 1 6 0 0 0 28 37 1 6 0 0 0 29 30 1 0 0 0 0 29 43 1 6 0 0 0 30 32 1 0 0 0 0 30 44 1 1 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 45 1 1 0 0 0 32 36 1 0 0 0 0 32 46 1 6 0 0 0 33 35 1 0 0 0 0 33 47 1 6 0 0 0 34 52 1 6 0 0 0 35 49 1 1 0 0 0 35 51 1 0 0 0 0 36 50 1 0 0 0 0 36 52 1 1 0 0 0 37 3 1 6 0 0 0 38 4 1 6 0 0 0 39 10 1 6 0 0 0 39 48 1 0 0 0 0 39 53 1 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 43 56 1 0 0 0 0 44 57 1 0 0 0 0 45 58 1 0 0 0 0 46 59 1 0 0 0 0 47 60 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015984
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	754.41
ALogP	-3.8104
MLogP	4.21
XLogP	1.734
HDA	14
HBD	7
Rotatable Bonds	17
TPSA	214.06
RO5 Violation	2