NPASS drugs

Drug Information

Drug ID:	NPD4061
Drug Name:
Molecular Formula:	C20H24O6
Canonical SMILES:	O=C1OCC2=C1CC[C@]1([C@H]2C[C@H]2[C@@]3([C@@]41O[C@H]4[C@@H]1O[C@@]1([C@H]3O)C(C)C)O2)C
Standard InCHI:	InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1
Standard InCHIKey:	DFBIRQPKNDILPW-CIVMWXNOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4061

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	185
0.1-0.2	990
0.2-0.3	3025
0.3-0.4	4601
0.4-0.5	10180
0.5-0.6	5139
0.6-0.7	4649
0.7-0.8	2007
0.8-0.85	96
0.85-0.9	16
0.9-0.95	0
0.95-1	2

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	1.0	NPC299590
High Similarity	0.9709	NPC42658
High Similarity	0.8909	NPC240509
High Similarity	0.8818	NPC58662
High Similarity	0.875	NPC474822
High Similarity	0.8716	NPC33360
High Similarity	0.8704	NPC469656
High Similarity	0.8704	NPC474846
High Similarity	0.8704	NPC469655
High Similarity	0.8654	NPC295791
High Similarity	0.86	NPC110022
High Similarity	0.8598	NPC469916
High Similarity	0.8598	NPC472439
High Similarity	0.8571	NPC159533
High Similarity	0.8571	NPC165608
High Similarity	0.8544	NPC222303
High Similarity	0.8505	NPC67321
High Similarity	0.8505	NPC187435
Intermediate Similarity	0.8482	NPC13713
Intermediate Similarity	0.8476	NPC165250
Intermediate Similarity	0.8455	NPC472002
Intermediate Similarity	0.844	NPC472214
Intermediate Similarity	0.844	NPC472215
Intermediate Similarity	0.8411	NPC477090
Intermediate Similarity	0.8393	NPC471816
Intermediate Similarity	0.8333	NPC180744
Intermediate Similarity	0.8319	NPC53396
Intermediate Similarity	0.8319	NPC469684
Intermediate Similarity	0.8319	NPC98249
Intermediate Similarity	0.8302	NPC476081
Intermediate Similarity	0.8302	NPC472552
Intermediate Similarity	0.8291	NPC469790
Intermediate Similarity	0.8286	NPC79303
Intermediate Similarity	0.8273	NPC253906
Intermediate Similarity	0.8269	NPC199099
Intermediate Similarity	0.8261	NPC268530
Intermediate Similarity	0.8261	NPC154491
Intermediate Similarity	0.8261	NPC251226
Intermediate Similarity	0.8257	NPC181994
Intermediate Similarity	0.8257	NPC306265
Intermediate Similarity	0.8252	NPC111273
Intermediate Similarity	0.8252	NPC471915
Intermediate Similarity	0.8246	NPC284707
Intermediate Similarity	0.8241	NPC471206
Intermediate Similarity	0.8224	NPC61442
Intermediate Similarity	0.8208	NPC472554
Intermediate Similarity	0.8208	NPC11974
Intermediate Similarity	0.819	NPC159456
Intermediate Similarity	0.819	NPC4021
Intermediate Similarity	0.8182	NPC173905
Intermediate Similarity	0.8182	NPC469370
Intermediate Similarity	0.8182	NPC5475
Intermediate Similarity	0.8182	NPC284828
Intermediate Similarity	0.8182	NPC472216
Intermediate Similarity	0.8165	NPC471205
Intermediate Similarity	0.8165	NPC122816
Intermediate Similarity	0.8158	NPC478204
Intermediate Similarity	0.8148	NPC65523
Intermediate Similarity	0.8148	NPC283850
Intermediate Similarity	0.8131	NPC162973
Intermediate Similarity	0.8131	NPC109195
Intermediate Similarity	0.8131	NPC475038
Intermediate Similarity	0.8125	NPC269530
Intermediate Similarity	0.8125	NPC470063
Intermediate Similarity	0.8113	NPC16601
Intermediate Similarity	0.8113	NPC188968
Intermediate Similarity	0.8113	NPC38855
Intermediate Similarity	0.8113	NPC271295
Intermediate Similarity	0.8095	NPC175351
Intermediate Similarity	0.8095	NPC151681
Intermediate Similarity	0.8095	NPC121402
Intermediate Similarity	0.8095	NPC132753
Intermediate Similarity	0.8095	NPC224356
Intermediate Similarity	0.8091	NPC50124
Intermediate Similarity	0.8091	NPC325054
Intermediate Similarity	0.8087	NPC478206
Intermediate Similarity	0.8087	NPC478205
Intermediate Similarity	0.8087	NPC108581
Intermediate Similarity	0.8073	NPC51719
Intermediate Similarity	0.8073	NPC34768
Intermediate Similarity	0.8073	NPC111952
Intermediate Similarity	0.807	NPC179626
Intermediate Similarity	0.8067	NPC293112
Intermediate Similarity	0.8058	NPC472640
Intermediate Similarity	0.8058	NPC472641
Intermediate Similarity	0.8056	NPC23584
Intermediate Similarity	0.8056	NPC72842
Intermediate Similarity	0.8056	NPC471208
Intermediate Similarity	0.8056	NPC99510
Intermediate Similarity	0.8056	NPC120321
Intermediate Similarity	0.8053	NPC477126
Intermediate Similarity	0.8053	NPC475966
Intermediate Similarity	0.8051	NPC11895
Intermediate Similarity	0.8051	NPC473979
Intermediate Similarity	0.8039	NPC472307
Intermediate Similarity	0.8037	NPC471412
Intermediate Similarity	0.8034	NPC67569
Intermediate Similarity	0.8018	NPC31522
Intermediate Similarity	0.8017	NPC42673
Intermediate Similarity	0.8	NPC9457
Intermediate Similarity	0.8	NPC472363
Intermediate Similarity	0.8	NPC469318
Intermediate Similarity	0.8	NPC473173
Intermediate Similarity	0.8	NPC134072
Intermediate Similarity	0.8	NPC234993
Intermediate Similarity	0.8	NPC143609
Intermediate Similarity	0.8	NPC472362
Intermediate Similarity	0.8	NPC296822
Intermediate Similarity	0.8	NPC154526
Intermediate Similarity	0.8	NPC471601
Intermediate Similarity	0.8	NPC91439
Intermediate Similarity	0.8	NPC473590
Intermediate Similarity	0.8	NPC471783
Intermediate Similarity	0.8	NPC473968
Intermediate Similarity	0.7983	NPC81736
Intermediate Similarity	0.7983	NPC8374
Intermediate Similarity	0.7983	NPC172154
Intermediate Similarity	0.7982	NPC146731
Intermediate Similarity	0.7982	NPC296950
Intermediate Similarity	0.7981	NPC105490
Intermediate Similarity	0.7966	NPC312833
Intermediate Similarity	0.7966	NPC170538
Intermediate Similarity	0.7966	NPC470265
Intermediate Similarity	0.7966	NPC23786
Intermediate Similarity	0.7965	NPC222834
Intermediate Similarity	0.7965	NPC474516
Intermediate Similarity	0.7963	NPC471914
Intermediate Similarity	0.7963	NPC11956
Intermediate Similarity	0.7963	NPC469316
Intermediate Similarity	0.7961	NPC78594
Intermediate Similarity	0.7949	NPC472004
Intermediate Similarity	0.7946	NPC177047
Intermediate Similarity	0.7946	NPC474567
Intermediate Similarity	0.7944	NPC471413
Intermediate Similarity	0.7944	NPC47024
Intermediate Similarity	0.7931	NPC251310
Intermediate Similarity	0.7931	NPC124676
Intermediate Similarity	0.7931	NPC146280
Intermediate Similarity	0.7928	NPC90946
Intermediate Similarity	0.7928	NPC472217
Intermediate Similarity	0.7928	NPC472219
Intermediate Similarity	0.7928	NPC88701
Intermediate Similarity	0.7928	NPC94942
Intermediate Similarity	0.7928	NPC300614
Intermediate Similarity	0.7928	NPC472218
Intermediate Similarity	0.7925	NPC473963
Intermediate Similarity	0.7925	NPC205143
Intermediate Similarity	0.7925	NPC100912
Intermediate Similarity	0.7925	NPC136781
Intermediate Similarity	0.7917	NPC203702
Intermediate Similarity	0.7917	NPC225049
Intermediate Similarity	0.7917	NPC473635
Intermediate Similarity	0.7917	NPC120994
Intermediate Similarity	0.7917	NPC477745
Intermediate Similarity	0.7913	NPC471127
Intermediate Similarity	0.7913	NPC154363
Intermediate Similarity	0.7913	NPC474333
Intermediate Similarity	0.7913	NPC234858
Intermediate Similarity	0.7909	NPC181357
Intermediate Similarity	0.7909	NPC102352
Intermediate Similarity	0.7909	NPC477877
Intermediate Similarity	0.7909	NPC81630
Intermediate Similarity	0.7905	NPC276110
Intermediate Similarity	0.7899	NPC105926
Intermediate Similarity	0.7899	NPC67251
Intermediate Similarity	0.7899	NPC265557
Intermediate Similarity	0.7899	NPC18945
Intermediate Similarity	0.7899	NPC469789
Intermediate Similarity	0.7899	NPC91693
Intermediate Similarity	0.7895	NPC478212
Intermediate Similarity	0.7895	NPC208998
Intermediate Similarity	0.7895	NPC7921
Intermediate Similarity	0.7895	NPC471204
Intermediate Similarity	0.7895	NPC49451
Intermediate Similarity	0.7895	NPC317210
Intermediate Similarity	0.789	NPC99266
Intermediate Similarity	0.789	NPC471938
Intermediate Similarity	0.789	NPC281378
Intermediate Similarity	0.7885	NPC7349
Intermediate Similarity	0.7885	NPC139692
Intermediate Similarity	0.7881	NPC477046
Intermediate Similarity	0.7881	NPC102822
Intermediate Similarity	0.7876	NPC97939
Intermediate Similarity	0.7876	NPC100329
Intermediate Similarity	0.7876	NPC132790
Intermediate Similarity	0.7876	NPC247031
Intermediate Similarity	0.7876	NPC317107
Intermediate Similarity	0.7876	NPC171888
Intermediate Similarity	0.7876	NPC146945
Intermediate Similarity	0.787	NPC475958
Intermediate Similarity	0.787	NPC475617
Intermediate Similarity	0.7869	NPC231529
Intermediate Similarity	0.7864	NPC472642
Intermediate Similarity	0.7863	NPC230513
Intermediate Similarity	0.7863	NPC473636
Intermediate Similarity	0.7863	NPC77689
Intermediate Similarity	0.7863	NPC475775
Intermediate Similarity	0.7863	NPC476529
Intermediate Similarity	0.7863	NPC475041
Intermediate Similarity	0.7857	NPC143706

Drug Structure

NPD4061 OpenBabel08211704332D 27 33 0 0 1 0 0 0 0 0999 V2000 0.8165 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -4.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8165 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 -3.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -0.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8165 -2.3571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6331 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8165 -0.4714 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3463 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.3571 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8165 -0.4714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6331 -1.8857 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.8857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.9429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6377 1.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9005 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 -1.4143 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 1.7594 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 1 0 0 0 12 19 1 6 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 6 0 0 0 13 25 1 0 0 0 0 14 20 1 1 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 1 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 6 0 0 0 18 8 1 1 0 0 0 18 25 1 0 0 0 0 19 20 1 1 0 0 0 19 24 1 0 0 0 0 20 26 1 1 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001473
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	107985
ChEBI
CAS Number

Drug Properties

Molecular Weight	360.16
ALogP	-0.8872
MLogP	3
XLogP	-0.007
HDA	6
HBD	1
Rotatable Bonds	5
TPSA	84.12
RO5 Violation	0