NPASS drugs

Drug Information

Drug ID:	NPD8295
Drug Name:
Molecular Formula:	C41H64O13
Canonical SMILES:	OC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CCC3=C4CC(C)(C)CC[C@@]4(CC[C@@]23C)C(=O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
Standard InCHI:	"InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h22-31,33-34,42-46H,8-19H2,1-7H3,(H,47,48)(H,49,50)/t22-,23+,24-,25+,26+,27-,28+,29-,30+,31+,33+,34-,38+,39-,40-,41+/m1/s1"
Standard InCHIKey:	UFYCLHBSIKXUBO-PFDCPPQJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8295

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	85975
0.1-0.2	110874
0.2-0.3	11819
0.3-0.4	2516
0.4-0.5	487
0.5-0.6	60
0.6-0.7	0
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7113	NPC6377
Intermediate Similarity	0.7113	NPC208381
Intermediate Similarity	0.7113	NPC606931
Remote Similarity	0.5865	NPC114441
Remote Similarity	0.581	NPC63842
Remote Similarity	0.581	NPC521609
Remote Similarity	0.5773	NPC283849
Remote Similarity	0.5773	NPC572201
Remote Similarity	0.5714	NPC208720
Remote Similarity	0.5714	NPC514132
Remote Similarity	0.5714	NPC553751
Remote Similarity	0.566	NPC512798
Remote Similarity	0.5614	NPC11242
Remote Similarity	0.56	NPC229073
Remote Similarity	0.5575	NPC477193
Remote Similarity	0.5556	NPC52829
Remote Similarity	0.5556	NPC539915
Remote Similarity	0.5526	NPC477194
Remote Similarity	0.5526	NPC513148
Remote Similarity	0.5517	NPC501715
Remote Similarity	0.5505	NPC492061
Remote Similarity	0.5478	NPC543112
Remote Similarity	0.5446	NPC242611
Remote Similarity	0.5446	NPC519278
Remote Similarity	0.531	NPC164969
Remote Similarity	0.5283	NPC82882
Remote Similarity	0.5278	NPC232176
Remote Similarity	0.5278	NPC247210
Remote Similarity	0.5278	NPC582773
Remote Similarity	0.5263	NPC521966
Remote Similarity	0.5221	NPC481082
Remote Similarity	0.5221	NPC164419
Remote Similarity	0.5217	NPC130229
Remote Similarity	0.5217	NPC511179
Remote Similarity	0.5217	NPC568463
Remote Similarity	0.5196	NPC286347
Remote Similarity	0.5196	NPC160170
Remote Similarity	0.5196	NPC547007
Remote Similarity	0.5185	NPC588756
Remote Similarity	0.5175	NPC253702
Remote Similarity	0.5149	NPC28198
Remote Similarity	0.5149	NPC169046
Remote Similarity	0.5149	NPC476123
Remote Similarity	0.5149	NPC291129
Remote Similarity	0.5149	NPC555760
Remote Similarity	0.5149	NPC608407
Remote Similarity	0.5135	NPC556144
Remote Similarity	0.5135	NPC586434
Remote Similarity	0.5122	NPC4749
Remote Similarity	0.5091	NPC321105
Remote Similarity	0.5088	NPC497070
Remote Similarity	0.5086	NPC477191
Remote Similarity	0.5085	NPC23052
Remote Similarity	0.5079	NPC530069
Remote Similarity	0.5048	NPC107544
Remote Similarity	0.5047	NPC572864
Remote Similarity	0.5045	NPC482746
Remote Similarity	0.5045	NPC79958
Remote Similarity	0.5044	NPC159309
Remote Similarity	0.5044	NPC86222
Remote Similarity	0.5044	NPC566230
Remote Similarity	0.5043	NPC109867
Remote Similarity	0.5043	NPC477192

Drug Structure

NPD8295 OpenBabel08211713002D 61 67 0 0 1 0 0 0 0 0999 V2000 -1.8632 -4.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4702 -3.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0672 2.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8533 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -0.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -2.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -2.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7066 0.9853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8533 -0.4926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4132 0.9853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6796 -3.4485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8263 -2.9559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8263 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1197 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9730 -0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8263 0.9853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6796 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 -1.9706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1197 0.9853 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4132 -0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -3.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8533 -0.4926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5599 -1.4779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3862 -3.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -4.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -3.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -0.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -0.4926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 0.9853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 2.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6796 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2395 -2.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 -4.9265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -4.4338 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 -1.4779 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8263 2.9559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -2.4632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 6 39 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 38 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 41 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 1 0 0 0 23 37 1 0 0 0 0 23 38 1 1 0 0 0 24 38 1 1 0 0 0 24 40 1 0 0 0 0 25 37 1 0 0 0 0 25 52 1 1 0 0 0 26 27 1 0 0 0 0 26 43 1 6 0 0 0 27 33 1 0 0 0 0 27 44 1 1 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 45 1 1 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 46 1 1 0 0 0 30 53 1 6 0 0 0 31 32 1 6 0 0 0 31 54 1 0 0 0 0 32 47 2 0 0 0 0 32 48 1 0 0 0 0 33 51 1 0 0 0 0 33 53 1 6 0 0 0 34 52 1 6 0 0 0 34 54 1 0 0 0 0 35 49 2 0 0 0 0 35 50 1 0 0 0 0 38 5 1 1 0 0 0 39 40 1 1 0 0 0 40 7 1 1 0 0 0 41 35 1 1 0 0 0 42 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 48 60 1 0 0 0 0 50 61 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000561
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	177399
ChEBI
CAS Number

Drug Properties

Molecular Weight	764.43
ALogP	-0.4252
MLogP	4.54
XLogP	6.45
HDA	13
HBD	7
Rotatable Bonds	20
TPSA	212.67
RO5 Violation	3