NPASS drugs

Drug Information

Drug ID:	NPD7801
Drug Name:
Molecular Formula:	C33H40N2O12
Canonical SMILES:	OCC(=O)[C@@]1(O)C[C@H](OC2OC(C)C(C(C2)N=C([C@H](CC(C)C)N)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Standard InCHI:	InChI=1S/C33H40N2O12/c1-13(2)8-17(34)32(43)35-18-9-22(46-14(3)27(18)38)47-20-11-33(44,21(37)12-36)10-16-24(20)31(42)26-25(29(16)40)28(39)15-6-5-7-19(45-4)23(15)30(26)41/h5-7,13-14,17-18,20,22,27,36,38,40,42,44H,8-12,34H2,1-4H3,(H,35,43)/t14?,17-,18?,20-,22?,27?,33-/m0/s1
Standard InCHIKey:	HROXIDVVXKDCBD-BPNCSAMRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7801

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	207
0.1-0.2	1050
0.2-0.3	2385
0.3-0.4	6272
0.4-0.5	6769
0.5-0.6	5341
0.6-0.7	6504
0.7-0.8	2306
0.8-0.85	45
0.85-0.9	6
0.9-0.95	5
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	0.9465	NPC109403
High Similarity	0.9465	NPC314738
High Similarity	0.9465	NPC261012
High Similarity	0.9358	NPC315351
High Similarity	0.9358	NPC316412
High Similarity	0.886	NPC313274
High Similarity	0.8808	NPC42286
High Similarity	0.8737	NPC315889
High Similarity	0.8689	NPC252156
High Similarity	0.868	NPC314941
High Similarity	0.8614	NPC315253
Intermediate Similarity	0.8342	NPC313452
Intermediate Similarity	0.8307	NPC478021
Intermediate Similarity	0.829	NPC315221
Intermediate Similarity	0.8289	NPC478022
Intermediate Similarity	0.8289	NPC478020
Intermediate Similarity	0.8263	NPC294501
Intermediate Similarity	0.8238	NPC58538
Intermediate Similarity	0.8229	NPC102053
Intermediate Similarity	0.8223	NPC314672
Intermediate Similarity	0.82	NPC108487
Intermediate Similarity	0.8163	NPC87583
Intermediate Similarity	0.8144	NPC299149
Intermediate Similarity	0.8144	NPC277710
Intermediate Similarity	0.8144	NPC153578
Intermediate Similarity	0.8144	NPC114257
Intermediate Similarity	0.8135	NPC46958
Intermediate Similarity	0.8135	NPC475246
Intermediate Similarity	0.8135	NPC289876
Intermediate Similarity	0.8125	NPC203751
Intermediate Similarity	0.8125	NPC85368
Intermediate Similarity	0.8112	NPC292706
Intermediate Similarity	0.8112	NPC224557
Intermediate Similarity	0.8109	NPC133775
Intermediate Similarity	0.8103	NPC477860
Intermediate Similarity	0.8103	NPC475161
Intermediate Similarity	0.8083	NPC19056
Intermediate Similarity	0.8083	NPC3718
Intermediate Similarity	0.8083	NPC470583
Intermediate Similarity	0.8075	NPC284495
Intermediate Similarity	0.8073	NPC271385
Intermediate Similarity	0.8073	NPC111536
Intermediate Similarity	0.8073	NPC5029
Intermediate Similarity	0.8073	NPC30432
Intermediate Similarity	0.8073	NPC183441
Intermediate Similarity	0.8073	NPC76128
Intermediate Similarity	0.8051	NPC72783
Intermediate Similarity	0.8041	NPC475233
Intermediate Similarity	0.803	NPC131405
Intermediate Similarity	0.8021	NPC470580
Intermediate Similarity	0.801	NPC85316
Intermediate Similarity	0.801	NPC197357
Intermediate Similarity	0.8	NPC470582
Intermediate Similarity	0.8	NPC266513
Intermediate Similarity	0.8	NPC470581
Intermediate Similarity	0.8	NPC115447
Intermediate Similarity	0.799	NPC68381
Intermediate Similarity	0.799	NPC470667
Intermediate Similarity	0.799	NPC70862
Intermediate Similarity	0.799	NPC186800
Intermediate Similarity	0.7989	NPC146837
Intermediate Similarity	0.7989	NPC278329
Intermediate Similarity	0.7989	NPC212099
Intermediate Similarity	0.7989	NPC101116
Intermediate Similarity	0.798	NPC316164
Intermediate Similarity	0.7979	NPC270027
Intermediate Similarity	0.7979	NPC315619
Intermediate Similarity	0.797	NPC473717
Intermediate Similarity	0.797	NPC475662
Intermediate Similarity	0.797	NPC473631
Intermediate Similarity	0.797	NPC329790
Intermediate Similarity	0.797	NPC293227
Intermediate Similarity	0.7969	NPC246274
Intermediate Similarity	0.7969	NPC222455
Intermediate Similarity	0.7969	NPC175477
Intermediate Similarity	0.796	NPC470199
Intermediate Similarity	0.796	NPC314459
Intermediate Similarity	0.7959	NPC187441
Intermediate Similarity	0.7959	NPC283980
Intermediate Similarity	0.7949	NPC176246
Intermediate Similarity	0.794	NPC105591
Intermediate Similarity	0.7938	NPC98776
Intermediate Similarity	0.7938	NPC472054
Intermediate Similarity	0.7938	NPC199357
Intermediate Similarity	0.7938	NPC470438
Intermediate Similarity	0.7926	NPC53139
Intermediate Similarity	0.7919	NPC208069
Intermediate Similarity	0.7917	NPC63470
Intermediate Similarity	0.7913	NPC314946
Intermediate Similarity	0.791	NPC48474
Intermediate Similarity	0.7908	NPC83331
Intermediate Similarity	0.7906	NPC329647
Intermediate Similarity	0.7906	NPC470735
Intermediate Similarity	0.7906	NPC178281
Intermediate Similarity	0.79	NPC205721
Intermediate Similarity	0.7895	NPC187934
Intermediate Similarity	0.7895	NPC97637
Intermediate Similarity	0.7889	NPC241847
Intermediate Similarity	0.7889	NPC229817
Intermediate Similarity	0.7889	NPC473686
Intermediate Similarity	0.7889	NPC221140
Intermediate Similarity	0.7889	NPC475352
Intermediate Similarity	0.7889	NPC475220
Intermediate Similarity	0.7882	NPC470200
Intermediate Similarity	0.7882	NPC470197
Intermediate Similarity	0.7882	NPC470194
Intermediate Similarity	0.7882	NPC316274
Intermediate Similarity	0.7882	NPC470195
Intermediate Similarity	0.7882	NPC470198
Intermediate Similarity	0.7882	NPC314687
Intermediate Similarity	0.7882	NPC282474
Intermediate Similarity	0.7882	NPC470193
Intermediate Similarity	0.7882	NPC470196
Intermediate Similarity	0.7879	NPC478001
Intermediate Similarity	0.7874	NPC314596
Intermediate Similarity	0.7868	NPC212290
Intermediate Similarity	0.7868	NPC84494
Intermediate Similarity	0.7868	NPC245059
Intermediate Similarity	0.7857	NPC66820
Intermediate Similarity	0.7857	NPC76112
Intermediate Similarity	0.7857	NPC232818
Intermediate Similarity	0.7857	NPC170018
Intermediate Similarity	0.7857	NPC314489
Intermediate Similarity	0.7857	NPC92403
Intermediate Similarity	0.7857	NPC198893
Intermediate Similarity	0.7846	NPC65118
Intermediate Similarity	0.7846	NPC213052
Intermediate Similarity	0.7843	NPC472375
Intermediate Similarity	0.7835	NPC298778
Intermediate Similarity	0.7828	NPC470448
Intermediate Similarity	0.7828	NPC470453
Intermediate Similarity	0.7828	NPC470452
Intermediate Similarity	0.7828	NPC164047
Intermediate Similarity	0.7824	NPC103633
Intermediate Similarity	0.7806	NPC223735
Intermediate Similarity	0.7806	NPC199533
Intermediate Similarity	0.7806	NPC474345
Intermediate Similarity	0.7806	NPC307754
Intermediate Similarity	0.7806	NPC146803
Intermediate Similarity	0.7806	NPC470454
Intermediate Similarity	0.7801	NPC216752
Intermediate Similarity	0.7784	NPC137460
Intermediate Similarity	0.7784	NPC259905
Intermediate Similarity	0.7778	NPC208651
Intermediate Similarity	0.7778	NPC206641
Intermediate Similarity	0.7772	NPC178851
Intermediate Similarity	0.7772	NPC289223
Intermediate Similarity	0.7766	NPC272656
Intermediate Similarity	0.7757	NPC313582
Intermediate Similarity	0.7756	NPC472392
Intermediate Similarity	0.7755	NPC470336
Intermediate Similarity	0.7755	NPC470335
Intermediate Similarity	0.7755	NPC168789
Intermediate Similarity	0.7744	NPC241874
Intermediate Similarity	0.7734	NPC264302
Intermediate Similarity	0.7732	NPC105414
Intermediate Similarity	0.7732	NPC324522
Intermediate Similarity	0.7732	NPC470341
Intermediate Similarity	0.7732	NPC234497
Intermediate Similarity	0.7732	NPC472058
Intermediate Similarity	0.7729	NPC289383
Intermediate Similarity	0.7727	NPC478000
Intermediate Similarity	0.7727	NPC470334
Intermediate Similarity	0.7725	NPC313299
Intermediate Similarity	0.7725	NPC283480
Intermediate Similarity	0.7725	NPC148323
Intermediate Similarity	0.772	NPC280923
Intermediate Similarity	0.772	NPC478026
Intermediate Similarity	0.772	NPC297404
Intermediate Similarity	0.772	NPC11608
Intermediate Similarity	0.7718	NPC472391
Intermediate Similarity	0.7716	NPC63105
Intermediate Similarity	0.7704	NPC473113
Intermediate Similarity	0.7704	NPC477836
Intermediate Similarity	0.77	NPC476203
Intermediate Similarity	0.77	NPC473883
Intermediate Similarity	0.7692	NPC116862
Intermediate Similarity	0.7692	NPC473202
Intermediate Similarity	0.7692	NPC5319
Intermediate Similarity	0.7684	NPC177742
Intermediate Similarity	0.768	NPC70441
Intermediate Similarity	0.7672	NPC82190
Intermediate Similarity	0.7672	NPC192219
Intermediate Similarity	0.7672	NPC174599
Intermediate Similarity	0.7672	NPC3449
Intermediate Similarity	0.7668	NPC17432
Intermediate Similarity	0.7668	NPC183672
Intermediate Similarity	0.7665	NPC154986
Intermediate Similarity	0.7662	NPC148710
Intermediate Similarity	0.7662	NPC106700
Intermediate Similarity	0.7656	NPC472261
Intermediate Similarity	0.7653	NPC76047
Intermediate Similarity	0.7653	NPC280385
Intermediate Similarity	0.7647	NPC321046
Intermediate Similarity	0.7641	NPC473094
Intermediate Similarity	0.7641	NPC225419
Intermediate Similarity	0.7638	NPC477683
Intermediate Similarity	0.7638	NPC477682
Intermediate Similarity	0.7638	NPC168584
Intermediate Similarity	0.7638	NPC47191

Drug Structure

NPD7801 OpenBabel08211712032D 55 59 0 0 1 0 0 0 0 0999 V2000 -7.7942 -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 -3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 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 2.5981 -3.5000 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 -3.4641 1.0000 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 3.8660 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 -3.4641 3.0000 0.0000 C 0 0 3 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 -6.0622 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 3 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 1.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 3 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 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.7321 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 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 4.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 3.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 45 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 19 2 0 0 0 0 8 13 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 21 1 0 0 0 0 12 36 1 0 0 0 0 14 27 1 0 0 0 0 14 46 1 0 0 0 0 15 23 2 0 0 0 0 15 28 1 0 0 0 0 16 24 1 0 0 0 0 16 29 2 0 0 0 0 17 8 1 1 0 0 0 17 32 1 0 0 0 0 17 34 1 0 0 0 0 18 27 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 1 0 0 0 21 37 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 38 1 0 0 0 0 28 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 31 42 1 0 0 0 0 32 35 2 3 0 0 0 32 43 1 0 0 0 0 33 21 1 6 0 0 0 33 44 1 0 0 0 0 34 48 1 0 0 0 0 34 49 1 0 0 0 0 36 50 1 0 0 0 0 38 51 1 0 0 0 0 40 52 1 0 0 0 0 42 53 1 0 0 0 0 43 54 1 0 0 0 0 44 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005041
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	656.26
ALogP	-3.9411
MLogP	3.55
XLogP	-0.491
HDA	11
HBD	7
Rotatable Bonds	20
TPSA	238.66
RO5 Violation	2