NPASS drugs

Drug Information

Drug ID:	NPD5786
Drug Name:
Molecular Formula:	C23H38O6
Canonical SMILES:	CCCC[C@@H](C[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC)O)C
Standard InCHI:	InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1
Standard InCHIKey:	BBRBUTFBTUFFBU-LHACABTQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5786

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	115
0.1-0.2	714
0.2-0.3	3285
0.3-0.4	8000
0.4-0.5	9289
0.5-0.6	5036
0.6-0.7	3906
0.7-0.8	531
0.8-0.85	8
0.85-0.9	2
0.9-0.95	3
0.95-1	1

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	0.95	NPC7414
High Similarity	0.9375	NPC47031
High Similarity	0.925	NPC115418
High Similarity	0.9125	NPC201225
High Similarity	0.875	NPC279537
High Similarity	0.8675	NPC88735
Intermediate Similarity	0.8434	NPC164308
Intermediate Similarity	0.8313	NPC27949
Intermediate Similarity	0.8313	NPC39547
Intermediate Similarity	0.8313	NPC323249
Intermediate Similarity	0.8313	NPC260814
Intermediate Similarity	0.8095	NPC192006
Intermediate Similarity	0.8068	NPC125290
Intermediate Similarity	0.8023	NPC316844
Intermediate Similarity	0.7889	NPC86005
Intermediate Similarity	0.7889	NPC477959
Intermediate Similarity	0.7872	NPC472469
Intermediate Similarity	0.7872	NPC54905
Intermediate Similarity	0.7872	NPC314009
Intermediate Similarity	0.7857	NPC236390
Intermediate Similarity	0.7755	NPC195290
Intermediate Similarity	0.7755	NPC204450
Intermediate Similarity	0.7755	NPC118405
Intermediate Similarity	0.7742	NPC261607
Intermediate Similarity	0.7742	NPC300312
Intermediate Similarity	0.7742	NPC111114
Intermediate Similarity	0.7708	NPC475438
Intermediate Similarity	0.7708	NPC107243
Intermediate Similarity	0.7692	NPC179659
Intermediate Similarity	0.7692	NPC316629
Intermediate Similarity	0.7692	NPC237540
Intermediate Similarity	0.7692	NPC471738
Intermediate Similarity	0.7684	NPC476487
Intermediate Similarity	0.7684	NPC476488
Intermediate Similarity	0.7674	NPC11796
Intermediate Similarity	0.7674	NPC218817
Intermediate Similarity	0.7674	NPC127526
Intermediate Similarity	0.7667	NPC475206
Intermediate Similarity	0.7653	NPC477950
Intermediate Similarity	0.7647	NPC469646
Intermediate Similarity	0.7634	NPC71533
Intermediate Similarity	0.7634	NPC106510
Intermediate Similarity	0.7634	NPC313670
Intermediate Similarity	0.7634	NPC145666
Intermediate Similarity	0.7629	NPC197386
Intermediate Similarity	0.7629	NPC141191
Intermediate Similarity	0.7614	NPC191711
Intermediate Similarity	0.7614	NPC470241
Intermediate Similarity	0.76	NPC309190
Intermediate Similarity	0.7582	NPC261721
Intermediate Similarity	0.7558	NPC281296
Intermediate Similarity	0.7558	NPC276769
Intermediate Similarity	0.7551	NPC205899
Intermediate Similarity	0.7551	NPC477521
Intermediate Similarity	0.7551	NPC218383
Intermediate Similarity	0.7526	NPC87090
Intermediate Similarity	0.7526	NPC57416
Intermediate Similarity	0.7526	NPC475894
Intermediate Similarity	0.7526	NPC169205
Intermediate Similarity	0.75	NPC469599
Intermediate Similarity	0.7476	NPC474901
Intermediate Similarity	0.7476	NPC475941
Intermediate Similarity	0.7475	NPC476223
Intermediate Similarity	0.7475	NPC206079
Intermediate Similarity	0.7475	NPC476240
Intermediate Similarity	0.7475	NPC171759
Intermediate Similarity	0.7475	NPC224720
Intermediate Similarity	0.7474	NPC469645
Intermediate Similarity	0.7474	NPC469692
Intermediate Similarity	0.7474	NPC470254
Intermediate Similarity	0.7473	NPC28887
Intermediate Similarity	0.7473	NPC261380
Intermediate Similarity	0.7471	NPC121200
Intermediate Similarity	0.7449	NPC10364
Intermediate Similarity	0.7447	NPC77337
Intermediate Similarity	0.7444	NPC1761
Intermediate Similarity	0.7444	NPC52609
Intermediate Similarity	0.7444	NPC69469
Intermediate Similarity	0.7442	NPC12740
Intermediate Similarity	0.7442	NPC110461
Intermediate Similarity	0.7442	NPC61863
Intermediate Similarity	0.7429	NPC475970
Intermediate Similarity	0.7423	NPC185553
Intermediate Similarity	0.7423	NPC328371
Intermediate Similarity	0.7419	NPC476805
Intermediate Similarity	0.7419	NPC294480
Intermediate Similarity	0.7419	NPC476803
Intermediate Similarity	0.7416	NPC471325
Intermediate Similarity	0.7416	NPC52861
Intermediate Similarity	0.74	NPC56498
Intermediate Similarity	0.7396	NPC5418
Intermediate Similarity	0.7396	NPC90453
Intermediate Similarity	0.7396	NPC121825
Intermediate Similarity	0.7396	NPC7165
Intermediate Similarity	0.7396	NPC65829
Intermediate Similarity	0.7396	NPC469632
Intermediate Similarity	0.7396	NPC53685
Intermediate Similarity	0.7391	NPC316426
Intermediate Similarity	0.7391	NPC315395
Intermediate Similarity	0.7391	NPC116575
Intermediate Similarity	0.7391	NPC475753
Intermediate Similarity	0.7386	NPC469620
Intermediate Similarity	0.7386	NPC89128
Intermediate Similarity	0.7386	NPC469690
Intermediate Similarity	0.7381	NPC67076
Intermediate Similarity	0.7381	NPC319163
Intermediate Similarity	0.7374	NPC51370
Intermediate Similarity	0.7374	NPC476274
Intermediate Similarity	0.7368	NPC221282
Intermediate Similarity	0.7368	NPC154101
Intermediate Similarity	0.7368	NPC45269
Intermediate Similarity	0.7368	NPC107690
Intermediate Similarity	0.7363	NPC474776
Intermediate Similarity	0.7363	NPC158756
Intermediate Similarity	0.7363	NPC472957
Intermediate Similarity	0.7363	NPC141193
Intermediate Similarity	0.7363	NPC476804
Intermediate Similarity	0.7363	NPC472958
Intermediate Similarity	0.7363	NPC96259
Intermediate Similarity	0.7363	NPC295799
Intermediate Similarity	0.7356	NPC7563
Intermediate Similarity	0.7356	NPC107668
Intermediate Similarity	0.7356	NPC116177
Intermediate Similarity	0.7356	NPC320630
Intermediate Similarity	0.7353	NPC475661
Intermediate Similarity	0.7353	NPC473488
Intermediate Similarity	0.7347	NPC477949
Intermediate Similarity	0.7347	NPC469432
Intermediate Similarity	0.7347	NPC18319
Intermediate Similarity	0.7347	NPC69385
Intermediate Similarity	0.734	NPC117405
Intermediate Similarity	0.734	NPC123912
Intermediate Similarity	0.734	NPC155479
Intermediate Similarity	0.734	NPC477215
Intermediate Similarity	0.734	NPC268298
Intermediate Similarity	0.734	NPC256902
Intermediate Similarity	0.734	NPC232747
Intermediate Similarity	0.734	NPC97577
Intermediate Similarity	0.734	NPC474032
Intermediate Similarity	0.734	NPC118193
Intermediate Similarity	0.734	NPC52198
Intermediate Similarity	0.734	NPC476388
Intermediate Similarity	0.734	NPC295312
Intermediate Similarity	0.7333	NPC133844
Intermediate Similarity	0.7333	NPC89555
Intermediate Similarity	0.7333	NPC85772
Intermediate Similarity	0.7327	NPC474775
Intermediate Similarity	0.7326	NPC199445
Intermediate Similarity	0.7326	NPC474011
Intermediate Similarity	0.732	NPC469995
Intermediate Similarity	0.732	NPC48803
Intermediate Similarity	0.732	NPC174948
Intermediate Similarity	0.732	NPC472932
Intermediate Similarity	0.732	NPC263347
Intermediate Similarity	0.732	NPC275960
Intermediate Similarity	0.732	NPC193645
Intermediate Similarity	0.732	NPC318282
Intermediate Similarity	0.732	NPC90121
Intermediate Similarity	0.732	NPC173875
Intermediate Similarity	0.7317	NPC26500
Intermediate Similarity	0.7317	NPC60120
Intermediate Similarity	0.7317	NPC99619
Intermediate Similarity	0.7312	NPC128644
Intermediate Similarity	0.7312	NPC72513
Intermediate Similarity	0.7312	NPC312215
Intermediate Similarity	0.7303	NPC51507
Intermediate Similarity	0.7303	NPC200446
Intermediate Similarity	0.7303	NPC103634
Intermediate Similarity	0.73	NPC474327
Intermediate Similarity	0.73	NPC304738
Intermediate Similarity	0.73	NPC472924
Intermediate Similarity	0.73	NPC185141
Intermediate Similarity	0.73	NPC110443
Intermediate Similarity	0.73	NPC477356
Intermediate Similarity	0.73	NPC46998
Intermediate Similarity	0.73	NPC128733
Intermediate Similarity	0.73	NPC195192
Intermediate Similarity	0.73	NPC133907
Intermediate Similarity	0.7294	NPC275098
Intermediate Similarity	0.7292	NPC200237
Intermediate Similarity	0.7292	NPC243866
Intermediate Similarity	0.7292	NPC125180
Intermediate Similarity	0.7292	NPC109414
Intermediate Similarity	0.7292	NPC206810
Intermediate Similarity	0.7292	NPC475302
Intermediate Similarity	0.7292	NPC25750
Intermediate Similarity	0.7283	NPC255307
Intermediate Similarity	0.7283	NPC137033
Intermediate Similarity	0.7283	NPC21469
Intermediate Similarity	0.7283	NPC165162
Intermediate Similarity	0.7283	NPC476628
Intermediate Similarity	0.7283	NPC470755
Intermediate Similarity	0.7282	NPC91034
Intermediate Similarity	0.7273	NPC267231
Intermediate Similarity	0.7273	NPC477854
Intermediate Similarity	0.7273	NPC128276
Intermediate Similarity	0.7273	NPC109556
Intermediate Similarity	0.7273	NPC222011
Intermediate Similarity	0.7273	NPC166745
Intermediate Similarity	0.7273	NPC108816

Drug Structure

NPD5786 OpenBabel08211708292D 31 31 0 0 1 0 0 0 0 0999 V2000 -0.9057 3.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0888 3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 5.5188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -0.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2699 5.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 4.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 4.5007 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2733 1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 3.4826 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 2 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 -4.4825 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 -1.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8948 -2.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 2.4646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.2872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 2 1 1 0 0 0 17 24 2 0 0 0 0 18 11 1 6 0 0 0 18 25 1 0 0 0 0 19 12 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 14 1 6 0 0 0 20 22 1 0 0 0 0 21 26 1 6 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001513
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282205
ChEBI
CAS Number

Drug Properties

Molecular Weight	410.27
ALogP	-1.8377
MLogP	3.33
XLogP	2.632
HDA	6
HBD	2
Rotatable Bonds	20
TPSA	100.9
RO5 Violation	1