NPASS drugs

Drug Information

Drug ID:	NPD7982
Drug Name:
Molecular Formula:	C35H57O10P
Canonical SMILES:	OC[C@@H]([C@H]1OC(=O)C(=C1O)OP(=O)(Oc1c(C)c(C)c2c(c1C)CC[C@@](O2)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)O)O
Standard InCHI:	InChI=1S/C35H57O10P/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-35(8)19-17-27-26(7)30(24(5)25(6)31(27)43-35)44-46(40,41)45-33-29(38)32(28(37)20-36)42-34(33)39/h21-23,28,32,36-38H,9-20H2,1-8H3,(H,40,41)/t22-,23-,28+,32-,35-/m1/s1
Standard InCHIKey:	IOZWJJBOYMUHEJ-HMQIKIGCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7982

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	223
0.1-0.2	967
0.2-0.3	2534
0.3-0.4	5511
0.4-0.5	8397
0.5-0.6	6146
0.6-0.7	6893
0.7-0.8	217
0.8-0.85	2
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	0.8129	NPC279118
Intermediate Similarity	0.8	NPC238075
Intermediate Similarity	0.7794	NPC126759
Intermediate Similarity	0.7794	NPC242580
Intermediate Similarity	0.7794	NPC236070
Intermediate Similarity	0.7762	NPC156298
Intermediate Similarity	0.7746	NPC320847
Intermediate Similarity	0.7658	NPC469699
Intermediate Similarity	0.7655	NPC271832
Intermediate Similarity	0.7655	NPC59654
Intermediate Similarity	0.7639	NPC473993
Intermediate Similarity	0.7606	NPC474130
Intermediate Similarity	0.7554	NPC139047
Intermediate Similarity	0.7535	NPC204535
Intermediate Similarity	0.7535	NPC46586
Intermediate Similarity	0.7516	NPC474893
Intermediate Similarity	0.7516	NPC475940
Intermediate Similarity	0.75	NPC317601
Intermediate Similarity	0.75	NPC329427
Intermediate Similarity	0.7483	NPC475880
Intermediate Similarity	0.7483	NPC11089
Intermediate Similarity	0.7466	NPC81261
Intermediate Similarity	0.7465	NPC48623
Intermediate Similarity	0.7465	NPC168707
Intermediate Similarity	0.7452	NPC474795
Intermediate Similarity	0.7452	NPC159697
Intermediate Similarity	0.7452	NPC474940
Intermediate Similarity	0.7452	NPC117788
Intermediate Similarity	0.7452	NPC474856
Intermediate Similarity	0.7452	NPC474834
Intermediate Similarity	0.7452	NPC130959
Intermediate Similarity	0.7452	NPC303013
Intermediate Similarity	0.7452	NPC291326
Intermediate Similarity	0.7452	NPC290902
Intermediate Similarity	0.7451	NPC279851
Intermediate Similarity	0.7451	NPC472520
Intermediate Similarity	0.7432	NPC474246
Intermediate Similarity	0.7432	NPC474143
Intermediate Similarity	0.7431	NPC474237
Intermediate Similarity	0.7405	NPC181452
Intermediate Similarity	0.7405	NPC220006
Intermediate Similarity	0.74	NPC477210
Intermediate Similarity	0.7397	NPC469386
Intermediate Similarity	0.7394	NPC45663
Intermediate Similarity	0.7389	NPC169682
Intermediate Similarity	0.7365	NPC249425
Intermediate Similarity	0.7351	NPC281169
Intermediate Similarity	0.7351	NPC51087
Intermediate Similarity	0.7351	NPC161856
Intermediate Similarity	0.7351	NPC291119
Intermediate Similarity	0.7346	NPC477687
Intermediate Similarity	0.7346	NPC477671
Intermediate Similarity	0.7325	NPC471608
Intermediate Similarity	0.7324	NPC474131
Intermediate Similarity	0.7324	NPC232295
Intermediate Similarity	0.731	NPC276962
Intermediate Similarity	0.731	NPC190086
Intermediate Similarity	0.7296	NPC10010
Intermediate Similarity	0.7292	NPC302211
Intermediate Similarity	0.7285	NPC211164
Intermediate Similarity	0.7261	NPC469701
Intermediate Similarity	0.7261	NPC163898
Intermediate Similarity	0.7254	NPC32152
Intermediate Similarity	0.725	NPC241636
Intermediate Similarity	0.7248	NPC470727
Intermediate Similarity	0.7246	NPC17432
Intermediate Similarity	0.7241	NPC248786
Intermediate Similarity	0.7237	NPC472525
Intermediate Similarity	0.7235	NPC477670
Intermediate Similarity	0.7233	NPC261502
Intermediate Similarity	0.7226	NPC287286
Intermediate Similarity	0.7211	NPC329272
Intermediate Similarity	0.7197	NPC164183
Intermediate Similarity	0.7197	NPC133251
Intermediate Similarity	0.7195	NPC477674
Intermediate Similarity	0.7195	NPC477675
Intermediate Similarity	0.7192	NPC147896
Intermediate Similarity	0.719	NPC327735
Intermediate Similarity	0.719	NPC115861
Intermediate Similarity	0.719	NPC475628
Intermediate Similarity	0.719	NPC472800
Intermediate Similarity	0.7188	NPC470359
Intermediate Similarity	0.7179	NPC131971
Intermediate Similarity	0.7172	NPC188997
Intermediate Similarity	0.7172	NPC476332
Intermediate Similarity	0.7172	NPC473464
Intermediate Similarity	0.7171	NPC16485
Intermediate Similarity	0.7171	NPC180716
Intermediate Similarity	0.7171	NPC224475
Intermediate Similarity	0.7171	NPC27394
Intermediate Similarity	0.7171	NPC213173
Intermediate Similarity	0.717	NPC211565
Intermediate Similarity	0.717	NPC120536
Intermediate Similarity	0.7162	NPC95034
Intermediate Similarity	0.7162	NPC319422
Intermediate Similarity	0.7162	NPC477214
Intermediate Similarity	0.7162	NPC477212
Intermediate Similarity	0.7162	NPC142087
Intermediate Similarity	0.7162	NPC477211
Intermediate Similarity	0.7161	NPC312881
Intermediate Similarity	0.716	NPC477673
Intermediate Similarity	0.716	NPC477672
Intermediate Similarity	0.7153	NPC322569
Intermediate Similarity	0.7152	NPC27578
Intermediate Similarity	0.7152	NPC289624
Intermediate Similarity	0.7152	NPC138915
Intermediate Similarity	0.7152	NPC221318
Intermediate Similarity	0.7143	NPC170749
Intermediate Similarity	0.7143	NPC232246
Intermediate Similarity	0.7143	NPC470726
Intermediate Similarity	0.7143	NPC155963
Intermediate Similarity	0.7143	NPC153818
Intermediate Similarity	0.7134	NPC478161
Intermediate Similarity	0.7134	NPC474154
Intermediate Similarity	0.7134	NPC329493
Intermediate Similarity	0.7134	NPC258083
Intermediate Similarity	0.7134	NPC478159
Intermediate Similarity	0.7133	NPC196621
Intermediate Similarity	0.7125	NPC95990
Intermediate Similarity	0.7125	NPC469425
Intermediate Similarity	0.7123	NPC261992
Intermediate Similarity	0.7117	NPC115203
Intermediate Similarity	0.7115	NPC475044
Intermediate Similarity	0.7115	NPC152771
Intermediate Similarity	0.7115	NPC195357
Intermediate Similarity	0.7115	NPC475063
Intermediate Similarity	0.7114	NPC176590
Intermediate Similarity	0.7113	NPC187993
Intermediate Similarity	0.7113	NPC238176
Intermediate Similarity	0.7108	NPC478269
Intermediate Similarity	0.7107	NPC205361
Intermediate Similarity	0.7105	NPC469965
Intermediate Similarity	0.7105	NPC470871
Intermediate Similarity	0.7102	NPC475148
Intermediate Similarity	0.7102	NPC475656
Intermediate Similarity	0.7099	NPC477379
Intermediate Similarity	0.7097	NPC470209
Intermediate Similarity	0.7097	NPC265335
Intermediate Similarity	0.7097	NPC279573
Intermediate Similarity	0.7097	NPC151946
Intermediate Similarity	0.7095	NPC470724
Intermediate Similarity	0.7095	NPC128321
Intermediate Similarity	0.7089	NPC471824
Intermediate Similarity	0.7081	NPC472345
Intermediate Similarity	0.7078	NPC126101
Intermediate Similarity	0.7078	NPC224543
Intermediate Similarity	0.7078	NPC78746
Intermediate Similarity	0.7078	NPC188380
Intermediate Similarity	0.7078	NPC26954
Intermediate Similarity	0.7078	NPC38099
Intermediate Similarity	0.7075	NPC61685
Intermediate Similarity	0.7073	NPC477669
Intermediate Similarity	0.707	NPC469564
Intermediate Similarity	0.7063	NPC296377
Intermediate Similarity	0.7063	NPC472937
Intermediate Similarity	0.7063	NPC472936
Intermediate Similarity	0.7063	NPC60389
Intermediate Similarity	0.7063	NPC295297
Intermediate Similarity	0.7063	NPC206205
Intermediate Similarity	0.7063	NPC283616
Intermediate Similarity	0.7063	NPC472938
Intermediate Similarity	0.7059	NPC62366
Intermediate Similarity	0.7055	NPC325301
Intermediate Similarity	0.7055	NPC327070
Intermediate Similarity	0.7055	NPC160196
Intermediate Similarity	0.7055	NPC476452
Intermediate Similarity	0.7055	NPC470264
Intermediate Similarity	0.7055	NPC302610
Intermediate Similarity	0.7052	NPC476311
Intermediate Similarity	0.7045	NPC208069
Intermediate Similarity	0.7044	NPC86069
Intermediate Similarity	0.7044	NPC85624
Intermediate Similarity	0.7044	NPC475813
Intermediate Similarity	0.7042	NPC69539
Intermediate Similarity	0.7041	NPC25889
Intermediate Similarity	0.7039	NPC18842
Intermediate Similarity	0.7037	NPC470618
Intermediate Similarity	0.7037	NPC208785
Intermediate Similarity	0.7037	NPC472939
Intermediate Similarity	0.7037	NPC477381
Intermediate Similarity	0.7037	NPC162976
Intermediate Similarity	0.7037	NPC470619
Intermediate Similarity	0.7037	NPC145527
Intermediate Similarity	0.7037	NPC183380
Intermediate Similarity	0.7037	NPC118000
Intermediate Similarity	0.7037	NPC205501
Intermediate Similarity	0.7035	NPC313304
Intermediate Similarity	0.7035	NPC241874
Intermediate Similarity	0.7034	NPC473875
Intermediate Similarity	0.7032	NPC225106
Intermediate Similarity	0.7032	NPC212124
Intermediate Similarity	0.7032	NPC281014
Intermediate Similarity	0.7032	NPC184861
Intermediate Similarity	0.7032	NPC294456
Intermediate Similarity	0.7029	NPC477682
Intermediate Similarity	0.7029	NPC477683
Intermediate Similarity	0.7027	NPC477213
Intermediate Similarity	0.7024	NPC117985
Intermediate Similarity	0.7024	NPC478267
Intermediate Similarity	0.702	NPC325003

Drug Structure

NPD7982 OpenBabel08211712032D 50 52 0 0 1 0 0 0 0 0999 V2000 12.6603 -7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -8.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -3.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -7.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4641 -6.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -4.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -7.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3301 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5981 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7321 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7942 -7.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1962 -6.4641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5981 -4.9641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -1.7319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 2 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 -0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0255 -2.4364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -0.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9875 -0.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 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 -1.9487 -2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 0.0000 0.0000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -5.6133 -3.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8445 -0.7138 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9385 0.1939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 35 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 3 1 6 0 0 0 23 4 1 6 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 20 1 6 0 0 0 28 37 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 29 38 1 0 0 0 0 30 44 1 0 0 0 0 31 43 1 0 0 0 0 32 28 1 6 0 0 0 32 42 1 0 0 0 0 33 34 1 0 0 0 0 33 45 1 0 0 0 0 34 39 2 0 0 0 0 34 42 1 0 0 0 0 35 8 1 6 0 0 0 35 43 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 38 49 1 0 0 0 0 40 46 1 0 0 0 0 40 50 1 0 0 0 0 41 46 2 0 0 0 0 44 46 1 0 0 0 0 45 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001692
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	54683689
ChEBI
CAS Number

Drug Properties

Molecular Weight	668.37
ALogP	1.8634
MLogP	4.1
XLogP	9.493
HDA	8
HBD	4
Rotatable Bonds	30
TPSA	161.79
RO5 Violation	2