NPASS drugs

Drug Information

Drug ID:	NPD6859
Drug Name:
Molecular Formula:	C27H34O7
Canonical SMILES:	COc1ccc(cc1)/C=C/CCCCOc1cccc(c1CCC(=O)O)OCCCCC(=O)O
Standard InCHI:	InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
Standard InCHIKey:	JOPSSWGWLCLPPF-RUDMXATFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6859

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	196
0.1-0.2	907
0.2-0.3	2038
0.3-0.4	5018
0.4-0.5	8481
0.5-0.6	2503
0.6-0.7	4606
0.7-0.8	5958
0.8-0.85	1041
0.85-0.9	142
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	0.8881	NPC471069
High Similarity	0.8881	NPC471068
High Similarity	0.8872	NPC61499
High Similarity	0.8815	NPC471072
High Similarity	0.8815	NPC471070
High Similarity	0.8815	NPC188879
High Similarity	0.8815	NPC471071
High Similarity	0.8806	NPC223616
High Similarity	0.875	NPC71903
High Similarity	0.875	NPC124269
High Similarity	0.8741	NPC240593
High Similarity	0.8699	NPC51345
High Similarity	0.8686	NPC170812
High Similarity	0.8686	NPC183642
High Similarity	0.8686	NPC155552
High Similarity	0.8686	NPC310370
High Similarity	0.8647	NPC309717
High Similarity	0.8647	NPC66384
High Similarity	0.8647	NPC112192
High Similarity	0.8647	NPC189106
High Similarity	0.8647	NPC164236
High Similarity	0.8647	NPC128348
High Similarity	0.8647	NPC307289
High Similarity	0.8643	NPC287275
High Similarity	0.8636	NPC247779
High Similarity	0.8636	NPC469929
High Similarity	0.8626	NPC469453
High Similarity	0.8626	NPC2596
High Similarity	0.8623	NPC129853
High Similarity	0.8623	NPC110228
High Similarity	0.8623	NPC76445
High Similarity	0.8623	NPC6407
High Similarity	0.8623	NPC284550
High Similarity	0.8623	NPC188243
High Similarity	0.8613	NPC280284
High Similarity	0.8613	NPC276905
High Similarity	0.8613	NPC99333
High Similarity	0.8613	NPC188947
High Similarity	0.8603	NPC29353
High Similarity	0.8603	NPC13408
High Similarity	0.8603	NPC127447
High Similarity	0.8603	NPC194281
High Similarity	0.8603	NPC124784
High Similarity	0.8603	NPC231772
High Similarity	0.8603	NPC473887
High Similarity	0.8603	NPC47815
High Similarity	0.8603	NPC234133
High Similarity	0.8593	NPC125269
High Similarity	0.8593	NPC229128
High Similarity	0.8582	NPC203817
High Similarity	0.8582	NPC473655
High Similarity	0.8582	NPC101294
High Similarity	0.8582	NPC237208
High Similarity	0.8571	NPC95123
High Similarity	0.8571	NPC185276
High Similarity	0.8571	NPC470216
High Similarity	0.8571	NPC66404
High Similarity	0.8561	NPC474289
High Similarity	0.8551	NPC265871
High Similarity	0.8551	NPC150648
High Similarity	0.8551	NPC329203
High Similarity	0.8551	NPC136095
High Similarity	0.8551	NPC310135
High Similarity	0.8551	NPC20709
High Similarity	0.8551	NPC225153
High Similarity	0.8551	NPC140890
High Similarity	0.8551	NPC222342
High Similarity	0.8551	NPC274784
High Similarity	0.855	NPC264428
High Similarity	0.855	NPC224774
High Similarity	0.855	NPC121740
High Similarity	0.855	NPC258567
High Similarity	0.854	NPC290291
High Similarity	0.854	NPC307883
High Similarity	0.854	NPC266597
High Similarity	0.854	NPC275055
High Similarity	0.854	NPC250266
High Similarity	0.8529	NPC99854
High Similarity	0.8527	NPC76465
High Similarity	0.8527	NPC38761
High Similarity	0.8527	NPC315807
High Similarity	0.8521	NPC142863
High Similarity	0.8519	NPC28753
High Similarity	0.8519	NPC27643
High Similarity	0.8519	NPC188646
High Similarity	0.8519	NPC204960
High Similarity	0.8519	NPC294593
High Similarity	0.8519	NPC139813
High Similarity	0.8519	NPC159623
High Similarity	0.8519	NPC20560
High Similarity	0.8519	NPC263670
High Similarity	0.8519	NPC312318
High Similarity	0.8519	NPC56031
High Similarity	0.8519	NPC192304
High Similarity	0.8519	NPC82225
High Similarity	0.8519	NPC175098
High Similarity	0.8519	NPC18877
High Similarity	0.8519	NPC472365
High Similarity	0.8519	NPC242294
High Similarity	0.8519	NPC337373
High Similarity	0.8519	NPC144051
High Similarity	0.8511	NPC469935
High Similarity	0.8511	NPC134621
High Similarity	0.8511	NPC469953
High Similarity	0.8511	NPC235217
High Similarity	0.8511	NPC236766
High Similarity	0.8511	NPC29577
High Similarity	0.8511	NPC178627
High Similarity	0.8511	NPC197252
High Similarity	0.8511	NPC473014
High Similarity	0.8507	NPC278556
High Similarity	0.85	NPC306829
High Similarity	0.85	NPC32739
High Similarity	0.85	NPC166934
High Similarity	0.85	NPC10937
High Similarity	0.85	NPC37496
High Similarity	0.85	NPC148757
High Similarity	0.85	NPC76338
High Similarity	0.85	NPC78
High Similarity	0.85	NPC324134
High Similarity	0.85	NPC36181
High Similarity	0.85	NPC177354
High Similarity	0.85	NPC324436
High Similarity	0.85	NPC1089
High Similarity	0.85	NPC182852
High Similarity	0.85	NPC161506
High Similarity	0.85	NPC167624
High Similarity	0.85	NPC66515
High Similarity	0.85	NPC296917
High Similarity	0.85	NPC328164
High Similarity	0.85	NPC265040
High Similarity	0.85	NPC223500
High Similarity	0.85	NPC76372
High Similarity	0.85	NPC125855
High Similarity	0.85	NPC227579
High Similarity	0.85	NPC228504
High Similarity	0.85	NPC107572
High Similarity	0.85	NPC40833
High Similarity	0.85	NPC64915
High Similarity	0.85	NPC194432
High Similarity	0.85	NPC166482
High Similarity	0.85	NPC220998
Intermediate Similarity	0.8496	NPC12694
Intermediate Similarity	0.8496	NPC32463
Intermediate Similarity	0.8489	NPC150522
Intermediate Similarity	0.8489	NPC16455
Intermediate Similarity	0.8489	NPC471587
Intermediate Similarity	0.8489	NPC307990
Intermediate Similarity	0.8489	NPC241100
Intermediate Similarity	0.8489	NPC159275
Intermediate Similarity	0.8485	NPC219923
Intermediate Similarity	0.8478	NPC118813
Intermediate Similarity	0.8467	NPC187826
Intermediate Similarity	0.8467	NPC254741
Intermediate Similarity	0.8462	NPC140521
Intermediate Similarity	0.8462	NPC221798
Intermediate Similarity	0.8456	NPC286336
Intermediate Similarity	0.8456	NPC236974
Intermediate Similarity	0.8456	NPC66705
Intermediate Similarity	0.8456	NPC144027
Intermediate Similarity	0.8451	NPC285630
Intermediate Similarity	0.8451	NPC127059
Intermediate Similarity	0.8451	NPC470322
Intermediate Similarity	0.8451	NPC154217
Intermediate Similarity	0.8451	NPC153758
Intermediate Similarity	0.8451	NPC181388
Intermediate Similarity	0.845	NPC100099
Intermediate Similarity	0.845	NPC36016
Intermediate Similarity	0.8444	NPC212631
Intermediate Similarity	0.8444	NPC257756
Intermediate Similarity	0.8444	NPC10971
Intermediate Similarity	0.8444	NPC87231
Intermediate Similarity	0.8444	NPC129132
Intermediate Similarity	0.8444	NPC205468
Intermediate Similarity	0.844	NPC94794
Intermediate Similarity	0.844	NPC75049
Intermediate Similarity	0.844	NPC149026
Intermediate Similarity	0.844	NPC71739
Intermediate Similarity	0.844	NPC310130
Intermediate Similarity	0.844	NPC221432
Intermediate Similarity	0.844	NPC223812
Intermediate Similarity	0.844	NPC295696
Intermediate Similarity	0.844	NPC164980
Intermediate Similarity	0.844	NPC188632
Intermediate Similarity	0.844	NPC175504
Intermediate Similarity	0.844	NPC112791
Intermediate Similarity	0.844	NPC169591
Intermediate Similarity	0.844	NPC85162
Intermediate Similarity	0.844	NPC143896
Intermediate Similarity	0.844	NPC68104
Intermediate Similarity	0.844	NPC470296
Intermediate Similarity	0.844	NPC81697
Intermediate Similarity	0.844	NPC278249
Intermediate Similarity	0.844	NPC39329
Intermediate Similarity	0.844	NPC125894
Intermediate Similarity	0.844	NPC316816
Intermediate Similarity	0.844	NPC257097
Intermediate Similarity	0.844	NPC87609
Intermediate Similarity	0.844	NPC214166
Intermediate Similarity	0.844	NPC91560

Drug Structure

NPD6859 OpenBabel08211710072D 36 37 0 0 0 0 0 0 0 0999 V2000 -10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 21 1 0 0 0 0 10 24 1 0 0 0 0 11 25 2 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011240
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438358
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.23
ALogP	-1.113
MLogP	3.66
XLogP	6.066
HDA	4
HBD	2
Rotatable Bonds	20
TPSA	102.29
RO5 Violation	2