NPASS drugs

Drug Information

Drug ID:	NPD6917
Drug Name:
Molecular Formula:	C27H42O3
Canonical SMILES:	CCCCCCC(c1cc(OC)c(c(c1)OC)[C@H]1C=C(CO)[C@@H]2C[C@H]1C2(C)C)(C)C
Standard InCHI:	InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1
Standard InCHIKey:	CFMRIVODIXTERW-FDFHNCONSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6917

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	253
0.1-0.2	1138
0.2-0.3	2077
0.3-0.4	5598
0.4-0.5	7951
0.5-0.6	3529
0.6-0.7	7692
0.7-0.8	2492
0.8-0.85	137
0.85-0.9	23
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
High Similarity	0.8828	NPC472795
High Similarity	0.8828	NPC472796
High Similarity	0.875	NPC38604
High Similarity	0.875	NPC211179
High Similarity	0.872	NPC18128
High Similarity	0.872	NPC77789
High Similarity	0.8699	NPC184302
High Similarity	0.8682	NPC472797
High Similarity	0.8661	NPC76119
High Similarity	0.8661	NPC105031
High Similarity	0.8661	NPC293801
High Similarity	0.8661	NPC4286
High Similarity	0.8651	NPC96940
High Similarity	0.8618	NPC190514
High Similarity	0.8594	NPC82299
High Similarity	0.8537	NPC33270
High Similarity	0.8537	NPC69261
High Similarity	0.8527	NPC473221
High Similarity	0.8516	NPC131397
High Similarity	0.8516	NPC476254
High Similarity	0.8516	NPC470726
High Similarity	0.8512	NPC319803
High Similarity	0.8507	NPC472800
Intermediate Similarity	0.8492	NPC212965
Intermediate Similarity	0.8485	NPC472798
Intermediate Similarity	0.8455	NPC114064
Intermediate Similarity	0.8455	NPC150624
Intermediate Similarity	0.845	NPC170485
Intermediate Similarity	0.8425	NPC152946
Intermediate Similarity	0.8425	NPC57199
Intermediate Similarity	0.8425	NPC120638
Intermediate Similarity	0.8417	NPC168657
Intermediate Similarity	0.8413	NPC102639
Intermediate Similarity	0.8413	NPC218753
Intermediate Similarity	0.8409	NPC472590
Intermediate Similarity	0.8397	NPC222108
Intermediate Similarity	0.8397	NPC96719
Intermediate Similarity	0.8387	NPC219070
Intermediate Similarity	0.8387	NPC470759
Intermediate Similarity	0.8387	NPC244816
Intermediate Similarity	0.8387	NPC50521
Intermediate Similarity	0.8387	NPC15860
Intermediate Similarity	0.8387	NPC127894
Intermediate Similarity	0.8387	NPC221549
Intermediate Similarity	0.8385	NPC186889
Intermediate Similarity	0.8374	NPC53906
Intermediate Similarity	0.8374	NPC808
Intermediate Similarity	0.837	NPC327735
Intermediate Similarity	0.8346	NPC476633
Intermediate Similarity	0.8333	NPC196193
Intermediate Similarity	0.8333	NPC186385
Intermediate Similarity	0.8333	NPC470727
Intermediate Similarity	0.8333	NPC299568
Intermediate Similarity	0.8321	NPC215300
Intermediate Similarity	0.832	NPC206
Intermediate Similarity	0.8308	NPC470724
Intermediate Similarity	0.8295	NPC228503
Intermediate Similarity	0.8295	NPC138248
Intermediate Similarity	0.8293	NPC276737
Intermediate Similarity	0.8293	NPC22610
Intermediate Similarity	0.8284	NPC469610
Intermediate Similarity	0.8281	NPC188997
Intermediate Similarity	0.8271	NPC8899
Intermediate Similarity	0.8271	NPC471517
Intermediate Similarity	0.8258	NPC16577
Intermediate Similarity	0.8254	NPC85895
Intermediate Similarity	0.8254	NPC137294
Intermediate Similarity	0.8244	NPC53781
Intermediate Similarity	0.824	NPC474933
Intermediate Similarity	0.8235	NPC126101
Intermediate Similarity	0.8231	NPC105718
Intermediate Similarity	0.8231	NPC113495
Intermediate Similarity	0.8231	NPC278955
Intermediate Similarity	0.8227	NPC471608
Intermediate Similarity	0.8226	NPC167934
Intermediate Similarity	0.8222	NPC209199
Intermediate Similarity	0.8217	NPC261992
Intermediate Similarity	0.8209	NPC469611
Intermediate Similarity	0.8189	NPC282255
Intermediate Similarity	0.8189	NPC3239
Intermediate Similarity	0.8182	NPC223912
Intermediate Similarity	0.8182	NPC38017
Intermediate Similarity	0.8175	NPC131118
Intermediate Similarity	0.8175	NPC63010
Intermediate Similarity	0.8175	NPC48781
Intermediate Similarity	0.8175	NPC9592
Intermediate Similarity	0.8168	NPC245060
Intermediate Similarity	0.816	NPC229147
Intermediate Similarity	0.816	NPC141090
Intermediate Similarity	0.816	NPC85292
Intermediate Similarity	0.816	NPC54507
Intermediate Similarity	0.814	NPC74137
Intermediate Similarity	0.8134	NPC473309
Intermediate Similarity	0.8134	NPC282508
Intermediate Similarity	0.8134	NPC160623
Intermediate Similarity	0.8134	NPC15543
Intermediate Similarity	0.813	NPC228452
Intermediate Similarity	0.8125	NPC96423
Intermediate Similarity	0.812	NPC93962
Intermediate Similarity	0.812	NPC471518
Intermediate Similarity	0.812	NPC471519
Intermediate Similarity	0.8116	NPC230124
Intermediate Similarity	0.8116	NPC114171
Intermediate Similarity	0.8116	NPC184613
Intermediate Similarity	0.8116	NPC6300
Intermediate Similarity	0.8115	NPC2682
Intermediate Similarity	0.8106	NPC66331
Intermediate Similarity	0.8106	NPC471077
Intermediate Similarity	0.8106	NPC473134
Intermediate Similarity	0.8106	NPC236760
Intermediate Similarity	0.8106	NPC46978
Intermediate Similarity	0.8095	NPC195466
Intermediate Similarity	0.8088	NPC473107
Intermediate Similarity	0.8085	NPC473845
Intermediate Similarity	0.8083	NPC201662
Intermediate Similarity	0.8083	NPC12640
Intermediate Similarity	0.8083	NPC99836
Intermediate Similarity	0.8083	NPC164576
Intermediate Similarity	0.808	NPC464
Intermediate Similarity	0.808	NPC185541
Intermediate Similarity	0.808	NPC246760
Intermediate Similarity	0.808	NPC84999
Intermediate Similarity	0.8077	NPC474160
Intermediate Similarity	0.8071	NPC93640
Intermediate Similarity	0.8071	NPC20631
Intermediate Similarity	0.8065	NPC23804
Intermediate Similarity	0.8065	NPC263753
Intermediate Similarity	0.806	NPC254000
Intermediate Similarity	0.8049	NPC224527
Intermediate Similarity	0.8049	NPC470723
Intermediate Similarity	0.8045	NPC38664
Intermediate Similarity	0.8045	NPC53986
Intermediate Similarity	0.8031	NPC154030
Intermediate Similarity	0.803	NPC26879
Intermediate Similarity	0.803	NPC283049
Intermediate Similarity	0.803	NPC50315
Intermediate Similarity	0.803	NPC230479
Intermediate Similarity	0.8029	NPC137580
Intermediate Similarity	0.8029	NPC37410
Intermediate Similarity	0.8029	NPC327382
Intermediate Similarity	0.8029	NPC313081
Intermediate Similarity	0.8028	NPC90645
Intermediate Similarity	0.8028	NPC472457
Intermediate Similarity	0.8017	NPC204901
Intermediate Similarity	0.8017	NPC232523
Intermediate Similarity	0.8017	NPC158253
Intermediate Similarity	0.8016	NPC203113
Intermediate Similarity	0.8016	NPC312105
Intermediate Similarity	0.8015	NPC177712
Intermediate Similarity	0.8015	NPC270030
Intermediate Similarity	0.8015	NPC227719
Intermediate Similarity	0.8015	NPC24913
Intermediate Similarity	0.8	NPC180508
Intermediate Similarity	0.8	NPC181497
Intermediate Similarity	0.8	NPC271945
Intermediate Similarity	0.8	NPC470837
Intermediate Similarity	0.8	NPC158784
Intermediate Similarity	0.8	NPC228287
Intermediate Similarity	0.8	NPC474864
Intermediate Similarity	0.8	NPC37802
Intermediate Similarity	0.7986	NPC212142
Intermediate Similarity	0.7985	NPC469963
Intermediate Similarity	0.7985	NPC190144
Intermediate Similarity	0.7985	NPC469951
Intermediate Similarity	0.7985	NPC25729
Intermediate Similarity	0.7985	NPC474494
Intermediate Similarity	0.7984	NPC473521
Intermediate Similarity	0.7984	NPC100108
Intermediate Similarity	0.7984	NPC98372
Intermediate Similarity	0.7984	NPC277798
Intermediate Similarity	0.7971	NPC472647
Intermediate Similarity	0.7971	NPC206525
Intermediate Similarity	0.7971	NPC133463
Intermediate Similarity	0.7971	NPC472649
Intermediate Similarity	0.7971	NPC191462
Intermediate Similarity	0.7971	NPC472648
Intermediate Similarity	0.7971	NPC68292
Intermediate Similarity	0.7971	NPC170328
Intermediate Similarity	0.797	NPC469386
Intermediate Similarity	0.797	NPC202904
Intermediate Similarity	0.797	NPC189248
Intermediate Similarity	0.797	NPC257947
Intermediate Similarity	0.797	NPC242032
Intermediate Similarity	0.7967	NPC303521
Intermediate Similarity	0.7967	NPC94045
Intermediate Similarity	0.7956	NPC125649
Intermediate Similarity	0.7955	NPC105925
Intermediate Similarity	0.7955	NPC124030
Intermediate Similarity	0.7953	NPC172219
Intermediate Similarity	0.7953	NPC304510
Intermediate Similarity	0.7945	NPC302915
Intermediate Similarity	0.7945	NPC2745
Intermediate Similarity	0.7943	NPC323126
Intermediate Similarity	0.7941	NPC14224
Intermediate Similarity	0.7941	NPC161958
Intermediate Similarity	0.7941	NPC218884
Intermediate Similarity	0.7941	NPC85595
Intermediate Similarity	0.7941	NPC102256
Intermediate Similarity	0.7929	NPC273623
Intermediate Similarity	0.7926	NPC126836

Drug Structure

NPD6917 OpenBabel08211710072D 31 33 0 0 1 0 0 0 0 0999 V2000 0.5902 5.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 -2.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 4.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 3.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 4.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 3.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.7317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.7429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -0.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4034 -1.5573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6963 -0.3326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8271 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 0.4775 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 0.0000 2.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 -3.3552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -4.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 1 0 0 0 21 16 1 6 0 0 0 21 27 1 0 0 0 0 22 16 1 6 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001664
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9844711
ChEBI
CAS Number

Drug Properties

Molecular Weight	414.31
ALogP	0.2763
MLogP	4.1
XLogP	8.193
HDA	1
HBD	1
Rotatable Bonds	18
TPSA	38.69
RO5 Violation	1