NPASS drugs

Drug Information

Drug ID:	NPD7930
Drug Name:
Molecular Formula:	C35H35NO12
Canonical SMILES:	CN[C@H]1[C@@H](O[C@H]2[C@@H](C=C3C2CC#C[C@@H]2[C@](C#C3)(O2)[C@H]2COC(=O)O2)OC(=O)c2c(O)ccc3c2cc(OC)cc3C)O[C@@H]([C@@H]([C@@H]1O)O)C
Standard InCHI:	InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3/t17-,21?,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1
Standard InCHIKey:	BLXZMHNVKCEIJX-PNKAXBHOSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7930

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	227
0.1-0.2	1005
0.2-0.3	2494
0.3-0.4	6293
0.4-0.5	7030
0.5-0.6	5640
0.6-0.7	7570
0.7-0.8	630
0.8-0.85	1
0.85-0.9	0
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
Intermediate Similarity	0.8047	NPC252156
Intermediate Similarity	0.798	NPC316412
Intermediate Similarity	0.798	NPC315351
Intermediate Similarity	0.7941	NPC42286
Intermediate Similarity	0.7923	NPC314941
Intermediate Similarity	0.7902	NPC314738
Intermediate Similarity	0.7902	NPC261012
Intermediate Similarity	0.7902	NPC109403
Intermediate Similarity	0.7877	NPC315253
Intermediate Similarity	0.781	NPC315889
Intermediate Similarity	0.7729	NPC313274
Intermediate Similarity	0.763	NPC80472
Intermediate Similarity	0.763	NPC314946
Intermediate Similarity	0.7606	NPC46990
Intermediate Similarity	0.7602	NPC7752
Intermediate Similarity	0.7602	NPC99216
Intermediate Similarity	0.7577	NPC328093
Intermediate Similarity	0.7576	NPC473202
Intermediate Similarity	0.7569	NPC284236
Intermediate Similarity	0.7569	NPC316368
Intermediate Similarity	0.7525	NPC249977
Intermediate Similarity	0.7523	NPC314914
Intermediate Similarity	0.7523	NPC328856
Intermediate Similarity	0.7523	NPC478046
Intermediate Similarity	0.7523	NPC478047
Intermediate Similarity	0.7523	NPC321226
Intermediate Similarity	0.7523	NPC180210
Intermediate Similarity	0.7512	NPC63105
Intermediate Similarity	0.7512	NPC314596
Intermediate Similarity	0.75	NPC216752
Intermediate Similarity	0.75	NPC329790
Intermediate Similarity	0.75	NPC170101
Intermediate Similarity	0.75	NPC185103
Intermediate Similarity	0.7488	NPC469816
Intermediate Similarity	0.7488	NPC286135
Intermediate Similarity	0.7488	NPC469815
Intermediate Similarity	0.7477	NPC478048
Intermediate Similarity	0.7475	NPC178851
Intermediate Similarity	0.7475	NPC324220
Intermediate Similarity	0.7475	NPC477816
Intermediate Similarity	0.7475	NPC312630
Intermediate Similarity	0.7464	NPC124302
Intermediate Similarity	0.7464	NPC83019
Intermediate Similarity	0.7464	NPC70290
Intermediate Similarity	0.7464	NPC215098
Intermediate Similarity	0.7464	NPC46744
Intermediate Similarity	0.7464	NPC73020
Intermediate Similarity	0.7464	NPC14622
Intermediate Similarity	0.7452	NPC125924
Intermediate Similarity	0.745	NPC298778
Intermediate Similarity	0.7441	NPC316164
Intermediate Similarity	0.7437	NPC298847
Intermediate Similarity	0.7429	NPC314687
Intermediate Similarity	0.7427	NPC241847
Intermediate Similarity	0.7426	NPC199533
Intermediate Similarity	0.7426	NPC470454
Intermediate Similarity	0.7426	NPC474345
Intermediate Similarity	0.7416	NPC204580
Intermediate Similarity	0.7415	NPC473717
Intermediate Similarity	0.7415	NPC293227
Intermediate Similarity	0.7415	NPC473631
Intermediate Similarity	0.7415	NPC475662
Intermediate Similarity	0.7413	NPC471181
Intermediate Similarity	0.7411	NPC93215
Intermediate Similarity	0.7411	NPC22324
Intermediate Similarity	0.7406	NPC328700
Intermediate Similarity	0.7406	NPC202771
Intermediate Similarity	0.7406	NPC119818
Intermediate Similarity	0.7406	NPC2173
Intermediate Similarity	0.7402	NPC245059
Intermediate Similarity	0.7402	NPC84494
Intermediate Similarity	0.74	NPC191653
Intermediate Similarity	0.74	NPC259905
Intermediate Similarity	0.7398	NPC470358
Intermediate Similarity	0.7393	NPC314100
Intermediate Similarity	0.7393	NPC120671
Intermediate Similarity	0.7393	NPC226652
Intermediate Similarity	0.7393	NPC72788
Intermediate Similarity	0.7389	NPC475233
Intermediate Similarity	0.7389	NPC473562
Intermediate Similarity	0.7379	NPC106700
Intermediate Similarity	0.7376	NPC329816
Intermediate Similarity	0.7376	NPC316539
Intermediate Similarity	0.7376	NPC213052
Intermediate Similarity	0.7376	NPC98776
Intermediate Similarity	0.7374	NPC91288
Intermediate Similarity	0.7374	NPC471286
Intermediate Similarity	0.7368	NPC33256
Intermediate Similarity	0.7366	NPC470448
Intermediate Similarity	0.7366	NPC470452
Intermediate Similarity	0.7366	NPC475161
Intermediate Similarity	0.7366	NPC477860
Intermediate Similarity	0.7366	NPC470453
Intermediate Similarity	0.7366	NPC18306
Intermediate Similarity	0.7366	NPC164047
Intermediate Similarity	0.7363	NPC477572
Intermediate Similarity	0.7363	NPC477573
Intermediate Similarity	0.7363	NPC477571
Intermediate Similarity	0.735	NPC471180
Intermediate Similarity	0.735	NPC473094
Intermediate Similarity	0.7343	NPC475352
Intermediate Similarity	0.7343	NPC475220
Intermediate Similarity	0.7343	NPC473686
Intermediate Similarity	0.7343	NPC221140
Intermediate Similarity	0.7343	NPC229817
Intermediate Similarity	0.734	NPC68381
Intermediate Similarity	0.7333	NPC148323
Intermediate Similarity	0.7333	NPC283480
Intermediate Similarity	0.733	NPC313582
Intermediate Similarity	0.7327	NPC148185
Intermediate Similarity	0.7323	NPC478229
Intermediate Similarity	0.7321	NPC314672
Intermediate Similarity	0.7317	NPC254588
Intermediate Similarity	0.7315	NPC257728
Intermediate Similarity	0.7313	NPC21956
Intermediate Similarity	0.7313	NPC473095
Intermediate Similarity	0.7313	NPC473096
Intermediate Similarity	0.7308	NPC282636
Intermediate Similarity	0.7308	NPC294863
Intermediate Similarity	0.7296	NPC257309
Intermediate Similarity	0.7296	NPC208651
Intermediate Similarity	0.7296	NPC206641
Intermediate Similarity	0.7296	NPC177742
Intermediate Similarity	0.7295	NPC469437
Intermediate Similarity	0.7291	NPC472054
Intermediate Similarity	0.7291	NPC309692
Intermediate Similarity	0.7291	NPC477881
Intermediate Similarity	0.7286	NPC264302
Intermediate Similarity	0.7286	NPC17432
Intermediate Similarity	0.7282	NPC82190
Intermediate Similarity	0.7282	NPC192219
Intermediate Similarity	0.7282	NPC174599
Intermediate Similarity	0.7277	NPC76047
Intermediate Similarity	0.7277	NPC476662
Intermediate Similarity	0.7273	NPC94499
Intermediate Similarity	0.7273	NPC69868
Intermediate Similarity	0.7269	NPC257266
Intermediate Similarity	0.7268	NPC241196
Intermediate Similarity	0.7268	NPC35266
Intermediate Similarity	0.7264	NPC470194
Intermediate Similarity	0.7264	NPC282474
Intermediate Similarity	0.7264	NPC470200
Intermediate Similarity	0.7264	NPC470196
Intermediate Similarity	0.7264	NPC470193
Intermediate Similarity	0.7264	NPC316274
Intermediate Similarity	0.7264	NPC313453
Intermediate Similarity	0.7264	NPC470197
Intermediate Similarity	0.7264	NPC470195
Intermediate Similarity	0.7264	NPC470198
Intermediate Similarity	0.726	NPC87583
Intermediate Similarity	0.7259	NPC279732
Intermediate Similarity	0.7259	NPC470607
Intermediate Similarity	0.7259	NPC50430
Intermediate Similarity	0.7259	NPC53139
Intermediate Similarity	0.7255	NPC469354
Intermediate Similarity	0.725	NPC178281
Intermediate Similarity	0.7246	NPC186746
Intermediate Similarity	0.7245	NPC127406
Intermediate Similarity	0.7241	NPC471921
Intermediate Similarity	0.7241	NPC9002
Intermediate Similarity	0.7241	NPC271385
Intermediate Similarity	0.7241	NPC261254
Intermediate Similarity	0.7241	NPC137871
Intermediate Similarity	0.7241	NPC114550
Intermediate Similarity	0.7241	NPC471922
Intermediate Similarity	0.7241	NPC312006
Intermediate Similarity	0.7241	NPC76128
Intermediate Similarity	0.7241	NPC111536
Intermediate Similarity	0.7241	NPC288152
Intermediate Similarity	0.7241	NPC30432
Intermediate Similarity	0.7241	NPC129930
Intermediate Similarity	0.7241	NPC20114
Intermediate Similarity	0.7241	NPC292712
Intermediate Similarity	0.7241	NPC5029
Intermediate Similarity	0.7241	NPC474075
Intermediate Similarity	0.7241	NPC257011
Intermediate Similarity	0.7241	NPC471920
Intermediate Similarity	0.7236	NPC97637
Intermediate Similarity	0.7236	NPC187934
Intermediate Similarity	0.7233	NPC161609
Intermediate Similarity	0.7233	NPC275690
Intermediate Similarity	0.7233	NPC114257
Intermediate Similarity	0.7233	NPC153578
Intermediate Similarity	0.7233	NPC277710
Intermediate Similarity	0.7233	NPC299149
Intermediate Similarity	0.7231	NPC205172
Intermediate Similarity	0.7231	NPC209393
Intermediate Similarity	0.723	NPC476661
Intermediate Similarity	0.7228	NPC222455
Intermediate Similarity	0.7225	NPC475360
Intermediate Similarity	0.7225	NPC226708
Intermediate Similarity	0.7222	NPC208676
Intermediate Similarity	0.7222	NPC472055
Intermediate Similarity	0.7222	NPC130489
Intermediate Similarity	0.7222	NPC475768
Intermediate Similarity	0.722	NPC67629
Intermediate Similarity	0.722	NPC289876
Intermediate Similarity	0.722	NPC46958
Intermediate Similarity	0.722	NPC79736
Intermediate Similarity	0.722	NPC325176

Drug Structure

NPD7930 OpenBabel08211712032D 52 58 0 0 1 0 0 0 0 0999 V2000 10.6074 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 2.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4129 0.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 0.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -3.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 -1.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7499 -2.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0534 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 -3.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 2.0484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0921 -1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -0.6319 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0534 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2020 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.8139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9238 0.3362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9899 -2.5837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2020 -2.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 1.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6626 2.7062 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5975 2.4024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5452 -0.8363 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3507 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 0.7831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6600 -4.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 -0.6319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7369 1.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 -3.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 3.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 3.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 -0.8309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -4.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 0.6437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -4.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 1.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4993 -2.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -3.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -0.1785 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 7.4674 1.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3507 -4.7631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 3.9716 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1237 4.0218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 3 36 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 3 0 0 0 0 6 21 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 23 1 0 0 0 0 10 11 3 0 0 0 0 10 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 17 2 1 6 0 0 0 17 29 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 23 27 2 0 0 0 0 23 37 1 0 0 0 0 24 31 1 0 0 0 0 24 45 1 6 0 0 0 25 35 1 6 0 0 0 25 48 1 0 0 0 0 26 15 1 6 0 0 0 26 35 1 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 28 36 1 1 0 0 0 29 30 1 0 0 0 0 29 38 1 6 0 0 0 30 39 1 6 0 0 0 31 47 1 1 0 0 0 32 40 2 0 0 0 0 32 45 1 0 0 0 0 33 44 1 0 0 0 0 33 47 1 1 0 0 0 34 41 2 0 0 0 0 34 43 1 0 0 0 0 34 46 1 0 0 0 0 35 11 1 6 0 0 0 35 48 1 0 0 0 0 36 49 1 0 0 0 0 37 50 1 0 0 0 0 38 51 1 0 0 0 0 39 52 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001640
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282473
ChEBI
CAS Number

Drug Properties

Molecular Weight	661.22
ALogP	-0.2274
MLogP	3.88
XLogP	3.244
HDA	11
HBD	4
Rotatable Bonds	15
TPSA	174.77
RO5 Violation	1