NPASS drugs

Drug Information

Drug ID:	NPD8137
Drug Name:
Molecular Formula:	C38H67NO10
Canonical SMILES:	CCN([C@H]1C[C@@H](C)O[C@H]([C@@H]1O)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@](C2)(C)OC)[C@@H](C)C(=O)O[C@@H]([C@@H]([C@@H]([C@H](C2=C(C[C@@]1(C)O2)C)C)O)C)CC)C
Standard InCHI:	InChI=1S/C38H67NO10/c1-14-28-23(6)30(40)24(7)32-20(3)17-38(11,49-32)34(48-36-31(41)27(39(12)15-2)16-21(4)45-36)25(8)33(26(9)35(42)46-28)47-29-19-37(10,43-13)18-22(5)44-29/h21-31,33-34,36,40-41H,14-19H2,1-13H3/t21-,22+,23+,24-,25+,26-,27+,28-,29+,30+,31-,33+,34-,36+,37+,38-/m1/s1
Standard InCHIKey:	IWTSXJNGTTXMFK-KTQUSEMZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8137

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	80
0.1-0.2	553
0.2-0.3	2865
0.3-0.4	10436
0.4-0.5	10271
0.5-0.6	5306
0.6-0.7	1348
0.7-0.8	15
0.8-0.85	16
0.85-0.9	0
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
Intermediate Similarity	0.844	NPC227622
Intermediate Similarity	0.8417	NPC314451
Intermediate Similarity	0.8417	NPC313342
Intermediate Similarity	0.8417	NPC314512
Intermediate Similarity	0.8417	NPC313333
Intermediate Similarity	0.8333	NPC314629
Intermediate Similarity	0.8291	NPC6531
Intermediate Similarity	0.8279	NPC314282
Intermediate Similarity	0.8261	NPC261750
Intermediate Similarity	0.8261	NPC1111
Intermediate Similarity	0.8205	NPC30196
Intermediate Similarity	0.8145	NPC316205
Intermediate Similarity	0.8145	NPC315387
Intermediate Similarity	0.8142	NPC137453
Intermediate Similarity	0.8103	NPC60432
Intermediate Similarity	0.8016	NPC316401
Intermediate Similarity	0.7886	NPC318445
Intermediate Similarity	0.7886	NPC316133
Intermediate Similarity	0.7705	NPC314268
Intermediate Similarity	0.7705	NPC313802
Intermediate Similarity	0.7705	NPC477515
Intermediate Similarity	0.7705	NPC67917
Intermediate Similarity	0.746	NPC315783
Intermediate Similarity	0.7348	NPC120420
Intermediate Similarity	0.7293	NPC99864
Intermediate Similarity	0.7179	NPC313569
Intermediate Similarity	0.7165	NPC23963
Intermediate Similarity	0.709	NPC477072
Intermediate Similarity	0.7018	NPC472198
Intermediate Similarity	0.7009	NPC469870
Intermediate Similarity	0.7009	NPC469871
Remote Similarity	0.6991	NPC472199
Remote Similarity	0.697	NPC471086
Remote Similarity	0.6967	NPC315836
Remote Similarity	0.6967	NPC313668
Remote Similarity	0.6929	NPC201889
Remote Similarity	0.6929	NPC106791
Remote Similarity	0.6912	NPC75318
Remote Similarity	0.687	NPC477985
Remote Similarity	0.687	NPC471087
Remote Similarity	0.687	NPC326386
Remote Similarity	0.6864	NPC473146
Remote Similarity	0.6861	NPC145899
Remote Similarity	0.685	NPC65045
Remote Similarity	0.6842	NPC472197
Remote Similarity	0.6838	NPC76999
Remote Similarity	0.6829	NPC118225
Remote Similarity	0.6809	NPC475584
Remote Similarity	0.6809	NPC475152
Remote Similarity	0.6809	NPC475394
Remote Similarity	0.6803	NPC176773
Remote Similarity	0.6797	NPC475309
Remote Similarity	0.6786	NPC210729
Remote Similarity	0.6786	NPC82931
Remote Similarity	0.6786	NPC172365
Remote Similarity	0.6786	NPC314364
Remote Similarity	0.6783	NPC320089
Remote Similarity	0.6777	NPC231271
Remote Similarity	0.6777	NPC470519
Remote Similarity	0.6777	NPC469869
Remote Similarity	0.6774	NPC127153
Remote Similarity	0.6772	NPC189126
Remote Similarity	0.6765	NPC73829
Remote Similarity	0.6765	NPC119794
Remote Similarity	0.6763	NPC200788
Remote Similarity	0.6763	NPC243680
Remote Similarity	0.6761	NPC475892
Remote Similarity	0.6748	NPC110701
Remote Similarity	0.6748	NPC473807
Remote Similarity	0.6724	NPC71589
Remote Similarity	0.6721	NPC127235
Remote Similarity	0.6721	NPC476738
Remote Similarity	0.6721	NPC476740
Remote Similarity	0.672	NPC477073
Remote Similarity	0.6714	NPC265908
Remote Similarity	0.6694	NPC309398
Remote Similarity	0.6694	NPC477069
Remote Similarity	0.6694	NPC37240
Remote Similarity	0.6694	NPC477070
Remote Similarity	0.6692	NPC474371
Remote Similarity	0.6691	NPC475472
Remote Similarity	0.6691	NPC139585
Remote Similarity	0.669	NPC803
Remote Similarity	0.6667	NPC323168
Remote Similarity	0.6667	NPC474285
Remote Similarity	0.6667	NPC174836
Remote Similarity	0.6667	NPC13710
Remote Similarity	0.6667	NPC197813
Remote Similarity	0.6667	NPC477990
Remote Similarity	0.6667	NPC3488
Remote Similarity	0.6667	NPC287539
Remote Similarity	0.6667	NPC148270
Remote Similarity	0.6667	NPC280941
Remote Similarity	0.6667	NPC80338
Remote Similarity	0.6667	NPC254538
Remote Similarity	0.6667	NPC293550
Remote Similarity	0.6667	NPC111162
Remote Similarity	0.6667	NPC476611
Remote Similarity	0.6667	NPC477989
Remote Similarity	0.6667	NPC235772
Remote Similarity	0.6641	NPC412
Remote Similarity	0.6641	NPC469812
Remote Similarity	0.6641	NPC470000
Remote Similarity	0.6641	NPC470829
Remote Similarity	0.6641	NPC170880
Remote Similarity	0.6641	NPC194310
Remote Similarity	0.6641	NPC169727
Remote Similarity	0.6641	NPC473228
Remote Similarity	0.6641	NPC75417
Remote Similarity	0.6641	NPC258789
Remote Similarity	0.6641	NPC183353
Remote Similarity	0.6641	NPC47567
Remote Similarity	0.6641	NPC241310
Remote Similarity	0.6641	NPC131841
Remote Similarity	0.6641	NPC278163
Remote Similarity	0.6641	NPC187950
Remote Similarity	0.6641	NPC475383
Remote Similarity	0.6641	NPC258815
Remote Similarity	0.6641	NPC156379
Remote Similarity	0.664	NPC83005
Remote Similarity	0.6638	NPC478037
Remote Similarity	0.6638	NPC478036
Remote Similarity	0.6617	NPC469494
Remote Similarity	0.6615	NPC241050
Remote Similarity	0.6615	NPC258592
Remote Similarity	0.6615	NPC178548
Remote Similarity	0.6614	NPC469597
Remote Similarity	0.6614	NPC477074
Remote Similarity	0.6614	NPC75167
Remote Similarity	0.6614	NPC311592
Remote Similarity	0.6614	NPC130124
Remote Similarity	0.6614	NPC193471
Remote Similarity	0.6613	NPC475150
Remote Similarity	0.6612	NPC4899
Remote Similarity	0.6612	NPC13171
Remote Similarity	0.6612	NPC195510
Remote Similarity	0.6612	NPC177013
Remote Similarity	0.6612	NPC35185
Remote Similarity	0.6612	NPC477198
Remote Similarity	0.6612	NPC474730
Remote Similarity	0.661	NPC161293
Remote Similarity	0.661	NPC143446
Remote Similarity	0.6593	NPC173173
Remote Similarity	0.6589	NPC475642
Remote Similarity	0.6587	NPC30911
Remote Similarity	0.6587	NPC316984
Remote Similarity	0.6585	NPC170432
Remote Similarity	0.6585	NPC210178
Remote Similarity	0.6585	NPC475918
Remote Similarity	0.6585	NPC478038
Remote Similarity	0.6581	NPC470283
Remote Similarity	0.6577	NPC470313
Remote Similarity	0.6577	NPC156089
Remote Similarity	0.6577	NPC473500
Remote Similarity	0.6577	NPC38295
Remote Similarity	0.6567	NPC87662
Remote Similarity	0.6562	NPC116024
Remote Similarity	0.6562	NPC181145
Remote Similarity	0.6562	NPC473882
Remote Similarity	0.656	NPC218853
Remote Similarity	0.656	NPC473578
Remote Similarity	0.6557	NPC475367
Remote Similarity	0.6557	NPC475928
Remote Similarity	0.6557	NPC473816
Remote Similarity	0.6557	NPC474581
Remote Similarity	0.6555	NPC476612
Remote Similarity	0.6555	NPC476613
Remote Similarity	0.6552	NPC470379
Remote Similarity	0.6552	NPC470373
Remote Similarity	0.6549	NPC470657
Remote Similarity	0.6538	NPC200412
Remote Similarity	0.6538	NPC276758
Remote Similarity	0.6538	NPC156336
Remote Similarity	0.6538	NPC120599
Remote Similarity	0.6538	NPC18233
Remote Similarity	0.6538	NPC235625
Remote Similarity	0.6535	NPC1046
Remote Similarity	0.6535	NPC80843
Remote Similarity	0.6535	NPC233003
Remote Similarity	0.6535	NPC43648
Remote Similarity	0.6532	NPC293512
Remote Similarity	0.6522	NPC314361
Remote Similarity	0.6519	NPC476951
Remote Similarity	0.6515	NPC170084
Remote Similarity	0.6515	NPC476204
Remote Similarity	0.6515	NPC475182
Remote Similarity	0.6508	NPC90630
Remote Similarity	0.6508	NPC475243
Remote Similarity	0.6508	NPC250956
Remote Similarity	0.6508	NPC193741
Remote Similarity	0.6508	NPC472508
Remote Similarity	0.6504	NPC64168
Remote Similarity	0.65	NPC255592
Remote Similarity	0.65	NPC308567
Remote Similarity	0.65	NPC261377
Remote Similarity	0.65	NPC70733
Remote Similarity	0.65	NPC83895
Remote Similarity	0.65	NPC187761
Remote Similarity	0.65	NPC56071
Remote Similarity	0.6496	NPC471483

Drug Structure

NPD8137 OpenBabel08211713002D 51 54 0 0 1 0 0 0 0 0999 V2000 1.7696 3.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -5.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 4.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 1.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 2.8213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 2.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 -1.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 -1.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3006 2.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -4.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -2.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6688 -0.9384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 1.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 -1.9819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9498 0.9259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3609 1.8786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4045 1.4180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8916 -0.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5534 0.3832 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9937 -3.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8916 1.7574 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9318 -0.3507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8301 1.7574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1773 -2.9246 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1683 0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -0.1073 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3609 -0.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5534 0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -1.9819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5463 -0.5940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8301 -0.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9937 -4.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 2.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -3.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -1.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 -1.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 1.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -1.5105 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 0.9522 3.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 -4.3386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 12 39 1 0 0 0 0 13 43 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 29 1 0 0 0 0 19 37 1 0 0 0 0 20 32 2 0 0 0 0 21 4 1 6 0 0 0 21 45 1 0 0 0 0 22 5 1 1 0 0 0 22 44 1 0 0 0 0 23 6 1 1 0 0 0 23 28 1 0 0 0 0 23 30 1 0 0 0 0 24 7 1 6 0 0 0 24 30 1 0 0 0 0 24 32 1 0 0 0 0 25 8 1 6 0 0 0 25 33 1 0 0 0 0 25 34 1 0 0 0 0 26 9 1 6 0 0 0 26 33 1 0 0 0 0 26 35 1 0 0 0 0 27 31 1 0 0 0 0 27 39 1 6 0 0 0 28 14 1 1 0 0 0 28 46 1 0 0 0 0 29 44 1 0 0 0 0 29 47 1 6 0 0 0 30 40 1 1 0 0 0 31 36 1 0 0 0 0 31 41 1 1 0 0 0 32 49 1 0 0 0 0 33 47 1 1 0 0 0 34 38 1 1 0 0 0 34 48 1 0 0 0 0 35 42 2 0 0 0 0 35 46 1 0 0 0 0 36 45 1 0 0 0 0 36 48 1 6 0 0 0 37 10 1 1 0 0 0 37 43 1 0 0 0 0 38 11 1 1 0 0 0 38 49 1 0 0 0 0 40 50 1 0 0 0 0 41 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC009987
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9918079
ChEBI
CAS Number

Drug Properties

Molecular Weight	697.48
ALogP	-0.1663
MLogP	4.43
XLogP	3.962
HDA	11
HBD	2
Rotatable Bonds	23
TPSA	125.38
RO5 Violation	1