NPASS drugs

Drug Information

Drug ID:	NPD7698
Drug Name:
Molecular Formula:	C32H37NO12
Canonical SMILES:	OCC(=O)[C@@]1(O)CC(O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O[C@@H]2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19?,21+,22-,31+,32-/m0/s1
Standard InCHIKey:	KMSKQZKKOZQFFG-YHKVCKOMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7698

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	234
0.1-0.2	1115
0.2-0.3	2489
0.3-0.4	6136
0.4-0.5	6701
0.5-0.6	4790
0.6-0.7	5951
0.7-0.8	3328
0.8-0.85	127
0.85-0.9	14
0.9-0.95	0
0.95-1	5

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	0.9724	NPC109403
High Similarity	0.9724	NPC314738
High Similarity	0.9724	NPC261012
High Similarity	0.9613	NPC315351
High Similarity	0.9613	NPC316412
High Similarity	0.8989	NPC313274
High Similarity	0.8958	NPC315889
High Similarity	0.8901	NPC314941
High Similarity	0.8836	NPC42286
High Similarity	0.8731	NPC315253
High Similarity	0.8594	NPC108487
High Similarity	0.8556	NPC313452
High Similarity	0.8548	NPC58538
High Similarity	0.8541	NPC102053
High Similarity	0.8529	NPC252156
High Similarity	0.8525	NPC478021
High Similarity	0.8508	NPC478020
High Similarity	0.8508	NPC478022
High Similarity	0.8503	NPC315221
Intermediate Similarity	0.8497	NPC133775
Intermediate Similarity	0.8478	NPC294501
Intermediate Similarity	0.8466	NPC87583
Intermediate Similarity	0.8441	NPC289876
Intermediate Similarity	0.8441	NPC475246
Intermediate Similarity	0.8441	NPC46958
Intermediate Similarity	0.8432	NPC203751
Intermediate Similarity	0.8429	NPC314672
Intermediate Similarity	0.8413	NPC292706
Intermediate Similarity	0.8413	NPC224557
Intermediate Similarity	0.8404	NPC477860
Intermediate Similarity	0.8404	NPC475161
Intermediate Similarity	0.8389	NPC284495
Intermediate Similarity	0.8387	NPC70862
Intermediate Similarity	0.8387	NPC3718
Intermediate Similarity	0.8387	NPC19056
Intermediate Similarity	0.8387	NPC470583
Intermediate Similarity	0.8378	NPC183441
Intermediate Similarity	0.837	NPC175477
Intermediate Similarity	0.8351	NPC299149
Intermediate Similarity	0.8351	NPC72783
Intermediate Similarity	0.8351	NPC277710
Intermediate Similarity	0.8351	NPC153578
Intermediate Similarity	0.8351	NPC114257
Intermediate Similarity	0.8333	NPC85368
Intermediate Similarity	0.8316	NPC131405
Intermediate Similarity	0.8307	NPC197357
Intermediate Similarity	0.8307	NPC85316
Intermediate Similarity	0.8298	NPC266513
Intermediate Similarity	0.8298	NPC470581
Intermediate Similarity	0.8298	NPC115447
Intermediate Similarity	0.8298	NPC470582
Intermediate Similarity	0.828	NPC76128
Intermediate Similarity	0.828	NPC315619
Intermediate Similarity	0.828	NPC270027
Intermediate Similarity	0.828	NPC30432
Intermediate Similarity	0.828	NPC271385
Intermediate Similarity	0.828	NPC111536
Intermediate Similarity	0.828	NPC5029
Intermediate Similarity	0.827	NPC246274
Intermediate Similarity	0.8254	NPC283980
Intermediate Similarity	0.8254	NPC187441
Intermediate Similarity	0.8245	NPC176246
Intermediate Similarity	0.8245	NPC475233
Intermediate Similarity	0.8235	NPC65118
Intermediate Similarity	0.8226	NPC470580
Intermediate Similarity	0.8216	NPC63470
Intermediate Similarity	0.8201	NPC83331
Intermediate Similarity	0.8197	NPC212099
Intermediate Similarity	0.8197	NPC278329
Intermediate Similarity	0.8197	NPC146837
Intermediate Similarity	0.8197	NPC101116
Intermediate Similarity	0.8191	NPC186800
Intermediate Similarity	0.8191	NPC470667
Intermediate Similarity	0.8191	NPC68381
Intermediate Similarity	0.8177	NPC241847
Intermediate Similarity	0.8172	NPC222455
Intermediate Similarity	0.8163	NPC314687
Intermediate Similarity	0.8158	NPC84494
Intermediate Similarity	0.8158	NPC245059
Intermediate Similarity	0.8154	NPC314459
Intermediate Similarity	0.8154	NPC470199
Intermediate Similarity	0.8148	NPC198893
Intermediate Similarity	0.8148	NPC314489
Intermediate Similarity	0.8148	NPC232818
Intermediate Similarity	0.8138	NPC472054
Intermediate Similarity	0.8138	NPC470438
Intermediate Similarity	0.8138	NPC470335
Intermediate Similarity	0.8138	NPC470336
Intermediate Similarity	0.8138	NPC213052
Intermediate Similarity	0.8138	NPC98776
Intermediate Similarity	0.8138	NPC199357
Intermediate Similarity	0.8135	NPC105591
Intermediate Similarity	0.8132	NPC53139
Intermediate Similarity	0.8118	NPC103633
Intermediate Similarity	0.8115	NPC208069
Intermediate Similarity	0.8115	NPC470452
Intermediate Similarity	0.8115	NPC470448
Intermediate Similarity	0.8115	NPC470453
Intermediate Similarity	0.8115	NPC164047
Intermediate Similarity	0.8108	NPC470735
Intermediate Similarity	0.8108	NPC329647
Intermediate Similarity	0.8108	NPC178281
Intermediate Similarity	0.8103	NPC48474
Intermediate Similarity	0.81	NPC314946
Intermediate Similarity	0.8095	NPC223735
Intermediate Similarity	0.8095	NPC307754
Intermediate Similarity	0.8093	NPC205721
Intermediate Similarity	0.8083	NPC221140
Intermediate Similarity	0.8083	NPC475352
Intermediate Similarity	0.8083	NPC229817
Intermediate Similarity	0.8083	NPC473686
Intermediate Similarity	0.8083	NPC475220
Intermediate Similarity	0.8081	NPC316164
Intermediate Similarity	0.8075	NPC137460
Intermediate Similarity	0.8073	NPC478001
Intermediate Similarity	0.8073	NPC293227
Intermediate Similarity	0.8073	NPC473717
Intermediate Similarity	0.8073	NPC473631
Intermediate Similarity	0.8073	NPC329790
Intermediate Similarity	0.8073	NPC475662
Intermediate Similarity	0.8071	NPC470200
Intermediate Similarity	0.8071	NPC470194
Intermediate Similarity	0.8071	NPC470195
Intermediate Similarity	0.8071	NPC470193
Intermediate Similarity	0.8071	NPC316274
Intermediate Similarity	0.8071	NPC470197
Intermediate Similarity	0.8071	NPC470196
Intermediate Similarity	0.8071	NPC282474
Intermediate Similarity	0.8071	NPC470198
Intermediate Similarity	0.8063	NPC212290
Intermediate Similarity	0.8053	NPC76112
Intermediate Similarity	0.8053	NPC92403
Intermediate Similarity	0.8053	NPC66820
Intermediate Similarity	0.8053	NPC170018
Intermediate Similarity	0.8032	NPC298778
Intermediate Similarity	0.8011	NPC478026
Intermediate Similarity	0.8011	NPC297404
Intermediate Similarity	0.8011	NPC11608
Intermediate Similarity	0.801	NPC264302
Intermediate Similarity	0.8	NPC146803
Intermediate Similarity	0.8	NPC199533
Intermediate Similarity	0.8	NPC470454
Intermediate Similarity	0.8	NPC97637
Intermediate Similarity	0.8	NPC63105
Intermediate Similarity	0.8	NPC216752
Intermediate Similarity	0.8	NPC187934
Intermediate Similarity	0.7989	NPC477836
Intermediate Similarity	0.7979	NPC259905
Intermediate Similarity	0.7979	NPC5319
Intermediate Similarity	0.7979	NPC476203
Intermediate Similarity	0.7978	NPC206641
Intermediate Similarity	0.7978	NPC208651
Intermediate Similarity	0.797	NPC314596
Intermediate Similarity	0.7968	NPC178851
Intermediate Similarity	0.7968	NPC70441
Intermediate Similarity	0.7958	NPC272656
Intermediate Similarity	0.7957	NPC17432
Intermediate Similarity	0.7947	NPC154986
Intermediate Similarity	0.7947	NPC168789
Intermediate Similarity	0.7946	NPC472261
Intermediate Similarity	0.7938	NPC148710
Intermediate Similarity	0.7937	NPC241874
Intermediate Similarity	0.7933	NPC313582
Intermediate Similarity	0.7926	NPC105414
Intermediate Similarity	0.7926	NPC324522
Intermediate Similarity	0.7926	NPC225419
Intermediate Similarity	0.7926	NPC470341
Intermediate Similarity	0.7926	NPC234497
Intermediate Similarity	0.7926	NPC472058
Intermediate Similarity	0.7919	NPC321046
Intermediate Similarity	0.7917	NPC477682
Intermediate Similarity	0.7917	NPC478000
Intermediate Similarity	0.7917	NPC470334
Intermediate Similarity	0.7917	NPC477683
Intermediate Similarity	0.7914	NPC280923
Intermediate Similarity	0.7914	NPC99216
Intermediate Similarity	0.7908	NPC473618
Intermediate Similarity	0.7908	NPC478035
Intermediate Similarity	0.7906	NPC474345
Intermediate Similarity	0.7906	NPC108202
Intermediate Similarity	0.7903	NPC259834
Intermediate Similarity	0.7895	NPC137871
Intermediate Similarity	0.7895	NPC9002
Intermediate Similarity	0.7895	NPC473113
Intermediate Similarity	0.7895	NPC257011
Intermediate Similarity	0.7895	NPC288152
Intermediate Similarity	0.7887	NPC473883
Intermediate Similarity	0.7884	NPC473202
Intermediate Similarity	0.788	NPC177742
Intermediate Similarity	0.7869	NPC3449
Intermediate Similarity	0.7865	NPC156635
Intermediate Similarity	0.7861	NPC124155
Intermediate Similarity	0.7861	NPC183672
Intermediate Similarity	0.7861	NPC257566
Intermediate Similarity	0.7857	NPC64755
Intermediate Similarity	0.7857	NPC179947
Intermediate Similarity	0.7849	NPC3629
Intermediate Similarity	0.7846	NPC75574
Intermediate Similarity	0.7846	NPC106700
Intermediate Similarity	0.7842	NPC199079

Drug Structure

NPD7698 OpenBabel08211712032D 51 56 0 0 1 0 0 0 0 0999 V2000 5.1962 1.0000 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 7.7942 2.5000 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 -4.3301 -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 -4.3301 -0.5000 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 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 1 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 3.4641 3.0000 0.0000 C 0 0 1 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 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 1 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 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 -0.8660 -0.5000 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 -1.7321 -0.0000 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 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 -1.7321 1.0000 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 3.5981 -1.5000 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 6.0622 1.5000 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 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 4.0981 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 9 42 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 1 1 6 0 0 0 14 31 1 0 0 0 0 14 43 1 0 0 0 0 15 23 2 0 0 0 0 15 27 1 0 0 0 0 16 24 1 0 0 0 0 16 28 2 0 0 0 0 17 31 1 0 0 0 0 17 33 1 6 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 35 2 0 0 0 0 21 42 1 0 0 0 0 21 45 1 6 0 0 0 22 43 1 0 0 0 0 22 44 1 1 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 36 2 0 0 0 0 28 37 1 0 0 0 0 29 38 2 0 0 0 0 30 39 1 0 0 0 0 31 45 1 6 0 0 0 32 20 1 6 0 0 0 32 40 1 0 0 0 0 33 46 1 0 0 0 0 33 47 1 0 0 0 0 34 48 1 0 0 0 0 37 49 1 0 0 0 0 39 50 1 0 0 0 0 40 51 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001485
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3033521
ChEBI
CAS Number

Drug Properties

Molecular Weight	627.23
ALogP	-4.9869
MLogP	3.55
XLogP	-0.741
HDA	10
HBD	5
Rotatable Bonds	14
TPSA	204.3
RO5 Violation	0