NPASS drugs

Drug Information

Drug ID:	NPD6356
Drug Name:
Molecular Formula:	C25H32O5
Canonical SMILES:	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H]3C[C@@H]3[C@]3([C@]1(CC2)C)CCC(=O)O3)C
Standard InCHI:	InChI=1S/C25H32O5/c1-23-7-4-14(26)10-13(23)11-16(22(28)29-3)20-17(23)5-8-24(2)21(20)15-12-18(15)25(24)9-6-19(27)30-25/h10,15-18,20-21H,4-9,11-12H2,1-3H3/t15-,16-,17+,18+,20-,21+,23+,24+,25+/m1/s1
Standard InCHIKey:	YDIQJONNFLVNGD-FPMRONRSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6356

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	150
0.1-0.2	943
0.2-0.3	3621
0.3-0.4	9875
0.4-0.5	6184
0.5-0.6	4296
0.6-0.7	4187
0.7-0.8	1562
0.8-0.85	61
0.85-0.9	11
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	0.8889	NPC28227
High Similarity	0.8791	NPC305039
High Similarity	0.8764	NPC470223
High Similarity	0.8673	NPC36321
High Similarity	0.8667	NPC195640
High Similarity	0.8646	NPC252295
High Similarity	0.8632	NPC322063
High Similarity	0.8617	NPC294266
High Similarity	0.8617	NPC472224
High Similarity	0.8617	NPC472223
High Similarity	0.8556	NPC323765
Intermediate Similarity	0.8454	NPC176845
Intermediate Similarity	0.8444	NPC100391
Intermediate Similarity	0.8438	NPC307164
Intermediate Similarity	0.8416	NPC220974
Intermediate Similarity	0.8384	NPC22388
Intermediate Similarity	0.8367	NPC470906
Intermediate Similarity	0.8351	NPC292133
Intermediate Similarity	0.8351	NPC475894
Intermediate Similarity	0.8316	NPC472226
Intermediate Similarity	0.8316	NPC472225
Intermediate Similarity	0.8316	NPC470224
Intermediate Similarity	0.83	NPC140723
Intermediate Similarity	0.8295	NPC118987
Intermediate Similarity	0.8265	NPC153792
Intermediate Similarity	0.8265	NPC271387
Intermediate Similarity	0.8222	NPC240302
Intermediate Similarity	0.8222	NPC476458
Intermediate Similarity	0.8222	NPC100297
Intermediate Similarity	0.8222	NPC327969
Intermediate Similarity	0.8222	NPC321289
Intermediate Similarity	0.8222	NPC258153
Intermediate Similarity	0.8218	NPC472227
Intermediate Similarity	0.8218	NPC228669
Intermediate Similarity	0.8218	NPC164835
Intermediate Similarity	0.8218	NPC472228
Intermediate Similarity	0.8211	NPC150383
Intermediate Similarity	0.8211	NPC154101
Intermediate Similarity	0.8202	NPC170038
Intermediate Similarity	0.82	NPC271266
Intermediate Similarity	0.82	NPC308351
Intermediate Similarity	0.8191	NPC473039
Intermediate Similarity	0.8182	NPC476303
Intermediate Similarity	0.8172	NPC167877
Intermediate Similarity	0.8172	NPC136948
Intermediate Similarity	0.8163	NPC23680
Intermediate Similarity	0.8163	NPC151488
Intermediate Similarity	0.8144	NPC469599
Intermediate Similarity	0.8125	NPC470376
Intermediate Similarity	0.8125	NPC470375
Intermediate Similarity	0.8119	NPC176883
Intermediate Similarity	0.8111	NPC475665
Intermediate Similarity	0.8105	NPC471896
Intermediate Similarity	0.8105	NPC474842
Intermediate Similarity	0.8105	NPC475965
Intermediate Similarity	0.8085	NPC474845
Intermediate Similarity	0.8068	NPC472300
Intermediate Similarity	0.8043	NPC320801
Intermediate Similarity	0.8041	NPC159410
Intermediate Similarity	0.8041	NPC56525
Intermediate Similarity	0.8041	NPC124207
Intermediate Similarity	0.8039	NPC235889
Intermediate Similarity	0.8022	NPC193347
Intermediate Similarity	0.8022	NPC320514
Intermediate Similarity	0.8021	NPC218301
Intermediate Similarity	0.8019	NPC71348
Intermediate Similarity	0.8	NPC474679
Intermediate Similarity	0.8	NPC477943
Intermediate Similarity	0.8	NPC215029
Intermediate Similarity	0.8	NPC262043
Intermediate Similarity	0.8	NPC474570
Intermediate Similarity	0.8	NPC476733
Intermediate Similarity	0.7981	NPC470269
Intermediate Similarity	0.798	NPC226986
Intermediate Similarity	0.798	NPC187159
Intermediate Similarity	0.798	NPC107243
Intermediate Similarity	0.798	NPC57416
Intermediate Similarity	0.7963	NPC266728
Intermediate Similarity	0.7963	NPC49492
Intermediate Similarity	0.7961	NPC470267
Intermediate Similarity	0.7961	NPC470309
Intermediate Similarity	0.7961	NPC181265
Intermediate Similarity	0.7961	NPC127790
Intermediate Similarity	0.7961	NPC469874
Intermediate Similarity	0.7959	NPC69548
Intermediate Similarity	0.7959	NPC184848
Intermediate Similarity	0.7959	NPC33473
Intermediate Similarity	0.7957	NPC29447
Intermediate Similarity	0.7944	NPC52634
Intermediate Similarity	0.7941	NPC476237
Intermediate Similarity	0.7938	NPC141497
Intermediate Similarity	0.7938	NPC107674
Intermediate Similarity	0.7938	NPC79117
Intermediate Similarity	0.7938	NPC474185
Intermediate Similarity	0.7938	NPC170220
Intermediate Similarity	0.7935	NPC271784
Intermediate Similarity	0.7935	NPC469561
Intermediate Similarity	0.7925	NPC43775
Intermediate Similarity	0.7917	NPC478258
Intermediate Similarity	0.7917	NPC111585
Intermediate Similarity	0.7917	NPC478257
Intermediate Similarity	0.7917	NPC148414
Intermediate Similarity	0.7917	NPC175628
Intermediate Similarity	0.7912	NPC477372
Intermediate Similarity	0.7912	NPC147066
Intermediate Similarity	0.7912	NPC232625
Intermediate Similarity	0.7905	NPC475941
Intermediate Similarity	0.7905	NPC474901
Intermediate Similarity	0.7905	NPC258543
Intermediate Similarity	0.7905	NPC241927
Intermediate Similarity	0.79	NPC477813
Intermediate Similarity	0.7895	NPC117122
Intermediate Similarity	0.7885	NPC44063
Intermediate Similarity	0.7879	NPC327788
Intermediate Similarity	0.7879	NPC111684
Intermediate Similarity	0.7879	NPC58052
Intermediate Similarity	0.7872	NPC471042
Intermediate Similarity	0.7872	NPC470051
Intermediate Similarity	0.7872	NPC264127
Intermediate Similarity	0.7872	NPC470050
Intermediate Similarity	0.7864	NPC471293
Intermediate Similarity	0.7864	NPC255309
Intermediate Similarity	0.7864	NPC189616
Intermediate Similarity	0.7857	NPC471078
Intermediate Similarity	0.7857	NPC473280
Intermediate Similarity	0.7857	NPC111015
Intermediate Similarity	0.7857	NPC473435
Intermediate Similarity	0.7857	NPC473431
Intermediate Similarity	0.7849	NPC144258
Intermediate Similarity	0.7835	NPC470113
Intermediate Similarity	0.7835	NPC86266
Intermediate Similarity	0.7835	NPC49420
Intermediate Similarity	0.7835	NPC212301
Intermediate Similarity	0.7835	NPC26888
Intermediate Similarity	0.7835	NPC297265
Intermediate Similarity	0.7835	NPC23434
Intermediate Similarity	0.7835	NPC110657
Intermediate Similarity	0.7826	NPC133391
Intermediate Similarity	0.7822	NPC154072
Intermediate Similarity	0.7812	NPC474704
Intermediate Similarity	0.7812	NPC173042
Intermediate Similarity	0.7812	NPC474889
Intermediate Similarity	0.7812	NPC285982
Intermediate Similarity	0.7812	NPC54689
Intermediate Similarity	0.7812	NPC475921
Intermediate Similarity	0.7812	NPC310010
Intermediate Similarity	0.7812	NPC66344
Intermediate Similarity	0.7812	NPC326627
Intermediate Similarity	0.781	NPC61411
Intermediate Similarity	0.7802	NPC474956
Intermediate Similarity	0.78	NPC108078
Intermediate Similarity	0.7798	NPC270958
Intermediate Similarity	0.7789	NPC474684
Intermediate Similarity	0.7789	NPC96496
Intermediate Similarity	0.7789	NPC30421
Intermediate Similarity	0.7789	NPC142361
Intermediate Similarity	0.7788	NPC196528
Intermediate Similarity	0.7788	NPC96377
Intermediate Similarity	0.7778	NPC162001
Intermediate Similarity	0.7778	NPC962
Intermediate Similarity	0.7778	NPC250109
Intermediate Similarity	0.7778	NPC202889
Intermediate Similarity	0.7778	NPC84383
Intermediate Similarity	0.7778	NPC222845
Intermediate Similarity	0.7778	NPC469996
Intermediate Similarity	0.7778	NPC317586
Intermediate Similarity	0.7778	NPC476174
Intermediate Similarity	0.7778	NPC45324
Intermediate Similarity	0.7778	NPC274417
Intermediate Similarity	0.7778	NPC280877
Intermediate Similarity	0.7778	NPC171395
Intermediate Similarity	0.7778	NPC279974
Intermediate Similarity	0.7778	NPC470016
Intermediate Similarity	0.7767	NPC180204
Intermediate Similarity	0.7767	NPC36688
Intermediate Similarity	0.7767	NPC236390
Intermediate Similarity	0.7767	NPC112009
Intermediate Similarity	0.7766	NPC474218
Intermediate Similarity	0.7757	NPC470960
Intermediate Similarity	0.7757	NPC118860
Intermediate Similarity	0.7757	NPC231589
Intermediate Similarity	0.7757	NPC214797
Intermediate Similarity	0.7755	NPC66429
Intermediate Similarity	0.7755	NPC475700
Intermediate Similarity	0.7755	NPC472871
Intermediate Similarity	0.7755	NPC233118
Intermediate Similarity	0.7755	NPC478129
Intermediate Similarity	0.7755	NPC152897
Intermediate Similarity	0.7755	NPC243866
Intermediate Similarity	0.7745	NPC99411
Intermediate Similarity	0.7745	NPC474327
Intermediate Similarity	0.7742	NPC168188
Intermediate Similarity	0.7742	NPC470015
Intermediate Similarity	0.7742	NPC139206
Intermediate Similarity	0.7742	NPC477373
Intermediate Similarity	0.7742	NPC477852
Intermediate Similarity	0.7736	NPC170221
Intermediate Similarity	0.7736	NPC10064
Intermediate Similarity	0.7736	NPC2766
Intermediate Similarity	0.7732	NPC171441

Drug Structure

NPD6356 OpenBabel08211709092D 30 35 0 0 1 0 0 0 0 0999 V2000 2.9613 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -5.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -2.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -2.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -3.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -2.4271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2293 -3.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0953 -2.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1756 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3633 -2.1180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3633 -4.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 -2.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3633 -1.1180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5594 -4.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -3.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 -5.1180 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 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 23 1 0 0 0 0 14 26 2 0 0 0 0 15 12 1 6 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 1 0 0 0 17 20 1 0 0 0 0 17 23 1 6 0 0 0 18 25 1 6 0 0 0 19 27 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 24 25 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009105
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122017
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.22
ALogP	0.2141
MLogP	3.66
XLogP	2.983
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	69.67
RO5 Violation	0