NPASS drugs

Drug Information

Drug ID:	NPD7838
Drug Name:	FD-891
Molecular Formula:	C33H54O8
Canonical SMILES:	CO[C@H]([C@H]([C@@H]([C@@H]([C@H](C/C=C/C[C@@H]([C@@H]1C/C=C/C[C@@H](O)[C@@H]2O[C@H]2[C@H]([C@@H](/C=C(/C=C(/C(=O)O1)C)C)C)O)C)O)C)O)C)C
Standard InCHI:	InChI=1S/C33H54O8/c1-19-17-21(3)29(36)32-31(41-32)27(35)15-11-12-16-28(40-33(38)22(4)18-19)20(2)13-9-10-14-26(34)24(6)30(37)23(5)25(7)39-8/h9-12,17-18,20-21,23-32,34-37H,13-16H2,1-8H3/b10-9+,12-11+,19-17+,22-18+/t20-,21+,23+,24+,25-,26-,27+,28-,29-,30-,31-,32-/m0/s1
Standard InCHIKey:	CKRKOZRHOCFFNN-YKSIPOGZSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7838

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	136
0.1-0.2	690
0.2-0.3	2573
0.3-0.4	4535
0.4-0.5	11568
0.5-0.6	6808
0.6-0.7	3548
0.7-0.8	939
0.8-0.85	77
0.85-0.9	16
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	0.8929	NPC184208
High Similarity	0.8929	NPC8538
High Similarity	0.8876	NPC3952
High Similarity	0.8817	NPC161855
High Similarity	0.871	NPC120299
High Similarity	0.871	NPC475332
High Similarity	0.8706	NPC315731
High Similarity	0.8706	NPC474894
High Similarity	0.8667	NPC177668
High Similarity	0.8636	NPC61527
High Similarity	0.8617	NPC475653
High Similarity	0.8602	NPC255410
High Similarity	0.8602	NPC173329
High Similarity	0.8602	NPC288350
High Similarity	0.8602	NPC473291
High Similarity	0.8556	NPC133450
Intermediate Similarity	0.8495	NPC300710
Intermediate Similarity	0.8478	NPC238090
Intermediate Similarity	0.8478	NPC472196
Intermediate Similarity	0.8478	NPC472195
Intermediate Similarity	0.8409	NPC78673
Intermediate Similarity	0.8409	NPC160517
Intermediate Similarity	0.8409	NPC186155
Intermediate Similarity	0.8404	NPC472997
Intermediate Similarity	0.8404	NPC472996
Intermediate Similarity	0.8387	NPC159698
Intermediate Similarity	0.8387	NPC256368
Intermediate Similarity	0.837	NPC158061
Intermediate Similarity	0.8351	NPC473596
Intermediate Similarity	0.8333	NPC475053
Intermediate Similarity	0.8333	NPC469880
Intermediate Similarity	0.8333	NPC199382
Intermediate Similarity	0.8298	NPC469583
Intermediate Similarity	0.8295	NPC231601
Intermediate Similarity	0.828	NPC159092
Intermediate Similarity	0.8256	NPC471537
Intermediate Similarity	0.8256	NPC139712
Intermediate Similarity	0.8235	NPC233071
Intermediate Similarity	0.8229	NPC203627
Intermediate Similarity	0.8222	NPC311163
Intermediate Similarity	0.8211	NPC472995
Intermediate Similarity	0.8211	NPC279621
Intermediate Similarity	0.8211	NPC476315
Intermediate Similarity	0.8172	NPC206679
Intermediate Similarity	0.8172	NPC476084
Intermediate Similarity	0.8172	NPC476075
Intermediate Similarity	0.8172	NPC114172
Intermediate Similarity	0.8172	NPC471324
Intermediate Similarity	0.8161	NPC470147
Intermediate Similarity	0.8161	NPC133226
Intermediate Similarity	0.8125	NPC472998
Intermediate Similarity	0.8118	NPC188860
Intermediate Similarity	0.8118	NPC301525
Intermediate Similarity	0.8111	NPC471494
Intermediate Similarity	0.8105	NPC471141
Intermediate Similarity	0.8105	NPC270013
Intermediate Similarity	0.8105	NPC14961
Intermediate Similarity	0.8105	NPC36954
Intermediate Similarity	0.81	NPC93026
Intermediate Similarity	0.81	NPC469960
Intermediate Similarity	0.81	NPC265502
Intermediate Similarity	0.81	NPC29389
Intermediate Similarity	0.8095	NPC107654
Intermediate Similarity	0.8085	NPC212486
Intermediate Similarity	0.8085	NPC109406
Intermediate Similarity	0.8085	NPC476300
Intermediate Similarity	0.8065	NPC473448
Intermediate Similarity	0.8065	NPC313670
Intermediate Similarity	0.8061	NPC475157
Intermediate Similarity	0.8061	NPC2313
Intermediate Similarity	0.8061	NPC57586
Intermediate Similarity	0.8061	NPC471637
Intermediate Similarity	0.8061	NPC154132
Intermediate Similarity	0.8061	NPC475655
Intermediate Similarity	0.8046	NPC470149
Intermediate Similarity	0.8046	NPC470148
Intermediate Similarity	0.8046	NPC1180
Intermediate Similarity	0.8046	NPC180725
Intermediate Similarity	0.8041	NPC65700
Intermediate Similarity	0.8023	NPC84360
Intermediate Similarity	0.8023	NPC477203
Intermediate Similarity	0.8023	NPC474026
Intermediate Similarity	0.8023	NPC475711
Intermediate Similarity	0.8022	NPC204048
Intermediate Similarity	0.8022	NPC164393
Intermediate Similarity	0.802	NPC472263
Intermediate Similarity	0.802	NPC108682
Intermediate Similarity	0.802	NPC469959
Intermediate Similarity	0.802	NPC469957
Intermediate Similarity	0.8	NPC469491
Intermediate Similarity	0.8	NPC474035
Intermediate Similarity	0.8	NPC474247
Intermediate Similarity	0.8	NPC81386
Intermediate Similarity	0.7981	NPC241477
Intermediate Similarity	0.7979	NPC184463
Intermediate Similarity	0.7979	NPC30515
Intermediate Similarity	0.7976	NPC329914
Intermediate Similarity	0.7955	NPC474739
Intermediate Similarity	0.7938	NPC471490
Intermediate Similarity	0.7938	NPC40812
Intermediate Similarity	0.7935	NPC316138
Intermediate Similarity	0.7935	NPC313658
Intermediate Similarity	0.7931	NPC248775
Intermediate Similarity	0.7921	NPC315070
Intermediate Similarity	0.7917	NPC220221
Intermediate Similarity	0.7917	NPC107476
Intermediate Similarity	0.7917	NPC272050
Intermediate Similarity	0.7912	NPC11804
Intermediate Similarity	0.7907	NPC477202
Intermediate Similarity	0.7905	NPC101400
Intermediate Similarity	0.7905	NPC101965
Intermediate Similarity	0.79	NPC197736
Intermediate Similarity	0.7895	NPC475912
Intermediate Similarity	0.7895	NPC475838
Intermediate Similarity	0.7895	NPC125674
Intermediate Similarity	0.7895	NPC228451
Intermediate Similarity	0.7889	NPC44261
Intermediate Similarity	0.7885	NPC71680
Intermediate Similarity	0.7882	NPC315843
Intermediate Similarity	0.7872	NPC474761
Intermediate Similarity	0.7872	NPC475748
Intermediate Similarity	0.7872	NPC476004
Intermediate Similarity	0.7872	NPC51004
Intermediate Similarity	0.7865	NPC112868
Intermediate Similarity	0.7864	NPC133625
Intermediate Similarity	0.7857	NPC473326
Intermediate Similarity	0.7849	NPC280621
Intermediate Similarity	0.7849	NPC233551
Intermediate Similarity	0.7849	NPC281516
Intermediate Similarity	0.7849	NPC21208
Intermediate Similarity	0.7849	NPC20339
Intermediate Similarity	0.7849	NPC40376
Intermediate Similarity	0.7849	NPC48338
Intermediate Similarity	0.7849	NPC201046
Intermediate Similarity	0.7841	NPC86971
Intermediate Similarity	0.7835	NPC230800
Intermediate Similarity	0.7835	NPC57664
Intermediate Similarity	0.783	NPC305044
Intermediate Similarity	0.783	NPC265290
Intermediate Similarity	0.7826	NPC208473
Intermediate Similarity	0.7826	NPC47220
Intermediate Similarity	0.7826	NPC122502
Intermediate Similarity	0.7826	NPC186332
Intermediate Similarity	0.781	NPC98038
Intermediate Similarity	0.781	NPC313921
Intermediate Similarity	0.7802	NPC266718
Intermediate Similarity	0.78	NPC470972
Intermediate Similarity	0.7791	NPC327041
Intermediate Similarity	0.7791	NPC285840
Intermediate Similarity	0.7788	NPC15551
Intermediate Similarity	0.7778	NPC288876
Intermediate Similarity	0.7778	NPC477390
Intermediate Similarity	0.7778	NPC477385
Intermediate Similarity	0.7767	NPC193765
Intermediate Similarity	0.7766	NPC307411
Intermediate Similarity	0.7765	NPC329890
Intermediate Similarity	0.7765	NPC477085
Intermediate Similarity	0.7755	NPC205143
Intermediate Similarity	0.7755	NPC2666
Intermediate Similarity	0.7745	NPC470980
Intermediate Similarity	0.7742	NPC178215
Intermediate Similarity	0.7742	NPC477959
Intermediate Similarity	0.7742	NPC248602
Intermediate Similarity	0.7742	NPC474765
Intermediate Similarity	0.7738	NPC476012
Intermediate Similarity	0.7732	NPC471492
Intermediate Similarity	0.7727	NPC477089
Intermediate Similarity	0.7717	NPC322529
Intermediate Similarity	0.7717	NPC120398
Intermediate Similarity	0.7717	NPC137033
Intermediate Similarity	0.7717	NPC329615
Intermediate Similarity	0.7717	NPC477014
Intermediate Similarity	0.7717	NPC329838
Intermediate Similarity	0.7717	NPC477013
Intermediate Similarity	0.7717	NPC471567
Intermediate Similarity	0.7708	NPC476049
Intermediate Similarity	0.7708	NPC81419
Intermediate Similarity	0.7708	NPC179746
Intermediate Similarity	0.77	NPC164598
Intermediate Similarity	0.77	NPC474339
Intermediate Similarity	0.77	NPC473332
Intermediate Similarity	0.77	NPC476270
Intermediate Similarity	0.7692	NPC170377
Intermediate Similarity	0.7692	NPC11620
Intermediate Similarity	0.7692	NPC161045
Intermediate Similarity	0.7684	NPC239517
Intermediate Similarity	0.7684	NPC473619
Intermediate Similarity	0.7684	NPC478003
Intermediate Similarity	0.7684	NPC475855
Intermediate Similarity	0.7684	NPC158388
Intermediate Similarity	0.7684	NPC478004
Intermediate Similarity	0.7677	NPC222303
Intermediate Similarity	0.7677	NPC261377
Intermediate Similarity	0.7677	NPC255592
Intermediate Similarity	0.7677	NPC187268
Intermediate Similarity	0.7677	NPC474213
Intermediate Similarity	0.7677	NPC83895
Intermediate Similarity	0.7677	NPC187761
Intermediate Similarity	0.7677	NPC475068
Intermediate Similarity	0.7677	NPC308567

Drug Structure

NPD7838 OpenBabel08211712032D 45 46 0 0 1 0 0 0 0 0999 V2000 -1.8186 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 3.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1872 -5.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 -7.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 -8.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 -2.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -2.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -2.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -2.4773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 -2.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -1.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 2.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 3.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 -1.4794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9375 2.6310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3827 1.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 -5.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4758 -4.3597 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7751 -6.9110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3072 -3.8042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6447 -0.9239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3827 -0.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6447 1.9239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5412 -5.3576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0273 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0273 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -4.2465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -1.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 2.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -5.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -7.3533 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 -5.8934 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 -5.2443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 -2.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 3.4773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 -6.7978 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 4 22 1 0 0 0 0 8 39 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 20 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 2 1 1 0 0 0 21 3 1 6 0 0 0 21 29 1 0 0 0 0 22 33 1 0 0 0 0 23 5 1 6 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 6 1 1 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 7 1 6 0 0 0 25 39 1 0 0 0 0 26 14 1 1 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 35 1 1 0 0 0 28 20 1 6 0 0 0 28 40 1 0 0 0 0 29 32 1 0 0 0 0 29 36 1 1 0 0 0 30 37 1 6 0 0 0 31 32 1 0 0 0 0 31 41 1 6 0 0 0 32 41 1 1 0 0 0 33 38 2 0 0 0 0 33 40 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010660
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	578.38
ALogP	1.6367
MLogP	4.21
XLogP	3.116
HDA	8
HBD	4
Rotatable Bonds	22
TPSA	128.98
RO5 Violation	0