NPASS drugs

Drug Information

Drug ID:	NPD7422
Drug Name:
Molecular Formula:	C30H30O8
Canonical SMILES:	O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
Standard InCHI:	InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Standard InCHIKey:	QBKSWRVVCFFDOT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7422

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	258
0.1-0.2	1181
0.2-0.3	2048
0.3-0.4	5359
0.4-0.5	8242
0.5-0.6	3787
0.6-0.7	6457
0.7-0.8	3404
0.8-0.85	129
0.85-0.9	22
0.9-0.95	2
0.95-1	1

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	NPC68441
High Similarity	0.9353	NPC141368
High Similarity	0.9139	NPC141574
High Similarity	0.8944	NPC206207
High Similarity	0.8742	NPC3744
High Similarity	0.8716	NPC476535
High Similarity	0.869	NPC471853
High Similarity	0.8675	NPC70320
High Similarity	0.8675	NPC35
High Similarity	0.8675	NPC75377
High Similarity	0.8639	NPC199936
High Similarity	0.8618	NPC137125
High Similarity	0.8592	NPC314048
High Similarity	0.8582	NPC474517
High Similarity	0.8582	NPC41847
High Similarity	0.8582	NPC72669
High Similarity	0.8581	NPC10764
High Similarity	0.8571	NPC19631
High Similarity	0.8571	NPC239136
High Similarity	0.8552	NPC416
High Similarity	0.8552	NPC61398
High Similarity	0.8533	NPC290194
High Similarity	0.8531	NPC287604
High Similarity	0.8531	NPC472262
High Similarity	0.8531	NPC161964
Intermediate Similarity	0.8497	NPC476533
Intermediate Similarity	0.8487	NPC476532
Intermediate Similarity	0.8483	NPC62272
Intermediate Similarity	0.8483	NPC245923
Intermediate Similarity	0.8472	NPC283088
Intermediate Similarity	0.8472	NPC153088
Intermediate Similarity	0.8472	NPC258502
Intermediate Similarity	0.8456	NPC227841
Intermediate Similarity	0.8451	NPC85342
Intermediate Similarity	0.8451	NPC291001
Intermediate Similarity	0.8446	NPC248068
Intermediate Similarity	0.8435	NPC225243
Intermediate Similarity	0.8421	NPC477221
Intermediate Similarity	0.8414	NPC474813
Intermediate Similarity	0.8411	NPC37709
Intermediate Similarity	0.8389	NPC296752
Intermediate Similarity	0.8389	NPC293545
Intermediate Similarity	0.8389	NPC174905
Intermediate Similarity	0.8366	NPC474191
Intermediate Similarity	0.8366	NPC470037
Intermediate Similarity	0.8344	NPC39361
Intermediate Similarity	0.8333	NPC111845
Intermediate Similarity	0.8322	NPC85310
Intermediate Similarity	0.8311	NPC476534
Intermediate Similarity	0.8299	NPC230811
Intermediate Similarity	0.8278	NPC170055
Intermediate Similarity	0.8276	NPC293454
Intermediate Similarity	0.8267	NPC295712
Intermediate Similarity	0.8267	NPC474203
Intermediate Similarity	0.8267	NPC471682
Intermediate Similarity	0.8267	NPC313047
Intermediate Similarity	0.8267	NPC451542
Intermediate Similarity	0.8264	NPC58685
Intermediate Similarity	0.8255	NPC246638
Intermediate Similarity	0.8255	NPC187843
Intermediate Similarity	0.8247	NPC280295
Intermediate Similarity	0.8239	NPC48248
Intermediate Similarity	0.8231	NPC277559
Intermediate Similarity	0.8231	NPC147418
Intermediate Similarity	0.8231	NPC49911
Intermediate Similarity	0.8224	NPC147250
Intermediate Similarity	0.8224	NPC285122
Intermediate Similarity	0.8217	NPC279605
Intermediate Similarity	0.8212	NPC218866
Intermediate Similarity	0.8212	NPC300684
Intermediate Similarity	0.8212	NPC300603
Intermediate Similarity	0.8212	NPC84568
Intermediate Similarity	0.8212	NPC48130
Intermediate Similarity	0.8212	NPC477913
Intermediate Similarity	0.8212	NPC91694
Intermediate Similarity	0.8212	NPC244691
Intermediate Similarity	0.8207	NPC225051
Intermediate Similarity	0.8207	NPC115458
Intermediate Similarity	0.8207	NPC294226
Intermediate Similarity	0.8207	NPC138472
Intermediate Similarity	0.82	NPC257644
Intermediate Similarity	0.82	NPC474961
Intermediate Similarity	0.82	NPC469520
Intermediate Similarity	0.8182	NPC99731
Intermediate Similarity	0.8176	NPC13715
Intermediate Similarity	0.817	NPC10842
Intermediate Similarity	0.8163	NPC272268
Intermediate Similarity	0.8163	NPC155211
Intermediate Similarity	0.8158	NPC470038
Intermediate Similarity	0.8158	NPC471683
Intermediate Similarity	0.8156	NPC131799
Intermediate Similarity	0.8141	NPC474533
Intermediate Similarity	0.8141	NPC474534
Intermediate Similarity	0.8138	NPC70622
Intermediate Similarity	0.8133	NPC477275
Intermediate Similarity	0.8133	NPC106519
Intermediate Similarity	0.8133	NPC92079
Intermediate Similarity	0.8133	NPC91019
Intermediate Similarity	0.8125	NPC131905
Intermediate Similarity	0.8125	NPC55949
Intermediate Similarity	0.8117	NPC471907
Intermediate Similarity	0.8112	NPC282923
Intermediate Similarity	0.8108	NPC305060
Intermediate Similarity	0.8105	NPC110882
Intermediate Similarity	0.8105	NPC85393
Intermediate Similarity	0.8105	NPC63918
Intermediate Similarity	0.8105	NPC271944
Intermediate Similarity	0.8105	NPC143685
Intermediate Similarity	0.8099	NPC49647
Intermediate Similarity	0.8099	NPC227741
Intermediate Similarity	0.8099	NPC295202
Intermediate Similarity	0.8099	NPC136342
Intermediate Similarity	0.8092	NPC79627
Intermediate Similarity	0.8092	NPC29932
Intermediate Similarity	0.8089	NPC474622
Intermediate Similarity	0.8089	NPC474621
Intermediate Similarity	0.8086	NPC26386
Intermediate Similarity	0.8085	NPC173978
Intermediate Similarity	0.8082	NPC52407
Intermediate Similarity	0.8079	NPC135524
Intermediate Similarity	0.8079	NPC184935
Intermediate Similarity	0.8077	NPC302783
Intermediate Similarity	0.8077	NPC473201
Intermediate Similarity	0.8069	NPC244699
Intermediate Similarity	0.8069	NPC205992
Intermediate Similarity	0.8067	NPC169452
Intermediate Similarity	0.8067	NPC181560
Intermediate Similarity	0.8067	NPC203063
Intermediate Similarity	0.8056	NPC474546
Intermediate Similarity	0.8052	NPC119767
Intermediate Similarity	0.805	NPC143328
Intermediate Similarity	0.8049	NPC300307
Intermediate Similarity	0.8041	NPC191976
Intermediate Similarity	0.8041	NPC86524
Intermediate Similarity	0.8039	NPC75295
Intermediate Similarity	0.8039	NPC12402
Intermediate Similarity	0.8038	NPC66029
Intermediate Similarity	0.8038	NPC266469
Intermediate Similarity	0.8038	NPC472835
Intermediate Similarity	0.8027	NPC202225
Intermediate Similarity	0.8027	NPC50924
Intermediate Similarity	0.8026	NPC238629
Intermediate Similarity	0.8025	NPC101769
Intermediate Similarity	0.8025	NPC164912
Intermediate Similarity	0.8013	NPC305845
Intermediate Similarity	0.8013	NPC204045
Intermediate Similarity	0.8013	NPC315520
Intermediate Similarity	0.8013	NPC205766
Intermediate Similarity	0.8	NPC199253
Intermediate Similarity	0.8	NPC190457
Intermediate Similarity	0.8	NPC242994
Intermediate Similarity	0.8	NPC324736
Intermediate Similarity	0.8	NPC136588
Intermediate Similarity	0.8	NPC138099
Intermediate Similarity	0.7987	NPC44960
Intermediate Similarity	0.7987	NPC471905
Intermediate Similarity	0.7987	NPC290030
Intermediate Similarity	0.7987	NPC213401
Intermediate Similarity	0.7987	NPC53001
Intermediate Similarity	0.7987	NPC474110
Intermediate Similarity	0.7987	NPC314437
Intermediate Similarity	0.7987	NPC136878
Intermediate Similarity	0.7987	NPC474991
Intermediate Similarity	0.7986	NPC3009
Intermediate Similarity	0.7975	NPC472211
Intermediate Similarity	0.7975	NPC93552
Intermediate Similarity	0.7975	NPC182921
Intermediate Similarity	0.7975	NPC470408
Intermediate Similarity	0.7975	NPC218870
Intermediate Similarity	0.7975	NPC474824
Intermediate Similarity	0.7975	NPC107109
Intermediate Similarity	0.7974	NPC471906
Intermediate Similarity	0.7974	NPC126707
Intermediate Similarity	0.7974	NPC275278
Intermediate Similarity	0.7973	NPC80035
Intermediate Similarity	0.7962	NPC118427
Intermediate Similarity	0.7962	NPC144283
Intermediate Similarity	0.7961	NPC73061
Intermediate Similarity	0.7961	NPC11314
Intermediate Similarity	0.7961	NPC314271
Intermediate Similarity	0.7961	NPC193555
Intermediate Similarity	0.7959	NPC477139
Intermediate Similarity	0.7959	NPC114183
Intermediate Similarity	0.7959	NPC267205
Intermediate Similarity	0.7959	NPC53896
Intermediate Similarity	0.7958	NPC68756
Intermediate Similarity	0.7958	NPC142956
Intermediate Similarity	0.7958	NPC152525
Intermediate Similarity	0.7952	NPC4200
Intermediate Similarity	0.795	NPC470342
Intermediate Similarity	0.795	NPC472060
Intermediate Similarity	0.795	NPC472052
Intermediate Similarity	0.7947	NPC168471
Intermediate Similarity	0.7947	NPC96421
Intermediate Similarity	0.7945	NPC471851
Intermediate Similarity	0.7943	NPC11250
Intermediate Similarity	0.7937	NPC199463
Intermediate Similarity	0.7937	NPC37543
Intermediate Similarity	0.7937	NPC296044
Intermediate Similarity	0.7937	NPC167098

Drug Structure

NPD7422 OpenBabel08211712022D 44 47 0 0 0 0 0 0 0 0999 V2000 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 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 6.9282 -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 -3.0000 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 4.3301 -1.5000 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 6.0622 -1.5000 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 7.7942 -1.5000 0.0000 C 0 0 0 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 5.1962 -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 7.7942 -2.5000 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 7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 31 2 0 0 0 0 10 18 1 0 0 0 0 10 32 2 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 18 26 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 33 1 0 0 0 0 26 30 2 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 38 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000701
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3503
ChEBI
CAS Number

Drug Properties

Molecular Weight	518.19
ALogP	-0.7168
MLogP	3.88
XLogP	5.51
HDA	2
HBD	6
Rotatable Bonds	17
TPSA	155.52
RO5 Violation	2