NPASS drugs

Drug Information

Drug ID:	NPD8158
Drug Name:
Molecular Formula:	C39H47NO6
Canonical SMILES:	O=C(C(C)(C)C)Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)OC(=O)C(C)(C)C)c1ccc(cc1)OCCN1CCCCC1
Standard InCHI:	InChI=1S/C39H47NO6/c1-26-32-20-19-31(45-37(42)39(5,6)7)25-33(32)46-35(34(26)27-11-17-30(18-12-27)44-36(41)38(2,3)4)28-13-15-29(16-14-28)43-24-23-40-21-9-8-10-22-40/h11-20,25,35H,8-10,21-24H2,1-7H3/t35-/m0/s1
Standard InCHIKey:	OEKMGABCSLYWOP-DHUJRADRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8158

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	146
0.1-0.2	975
0.2-0.3	2673
0.3-0.4	8513
0.4-0.5	4743
0.5-0.6	5781
0.6-0.7	7387
0.7-0.8	671
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	0.8054	NPC184677
Intermediate Similarity	0.7987	NPC469955
Intermediate Similarity	0.7987	NPC469952
Intermediate Similarity	0.7919	NPC469956
Intermediate Similarity	0.7917	NPC315807
Intermediate Similarity	0.7901	NPC329640
Intermediate Similarity	0.7895	NPC306365
Intermediate Similarity	0.7817	NPC172253
Intermediate Similarity	0.7817	NPC59561
Intermediate Similarity	0.7816	NPC469437
Intermediate Similarity	0.7771	NPC43716
Intermediate Similarity	0.7771	NPC475719
Intermediate Similarity	0.7771	NPC474858
Intermediate Similarity	0.7771	NPC101255
Intermediate Similarity	0.7727	NPC35501
Intermediate Similarity	0.7727	NPC47040
Intermediate Similarity	0.7727	NPC37428
Intermediate Similarity	0.7727	NPC144512
Intermediate Similarity	0.7727	NPC278600
Intermediate Similarity	0.7727	NPC137262
Intermediate Similarity	0.7697	NPC166672
Intermediate Similarity	0.7697	NPC18804
Intermediate Similarity	0.7697	NPC74655
Intermediate Similarity	0.7697	NPC287182
Intermediate Similarity	0.7697	NPC198381
Intermediate Similarity	0.7697	NPC164269
Intermediate Similarity	0.7697	NPC127888
Intermediate Similarity	0.7697	NPC267412
Intermediate Similarity	0.7697	NPC100986
Intermediate Similarity	0.7697	NPC47163
Intermediate Similarity	0.7697	NPC195343
Intermediate Similarity	0.7697	NPC84894
Intermediate Similarity	0.7697	NPC260265
Intermediate Similarity	0.7697	NPC319859
Intermediate Similarity	0.7665	NPC329717
Intermediate Similarity	0.7651	NPC293642
Intermediate Similarity	0.7651	NPC472519
Intermediate Similarity	0.7651	NPC60704
Intermediate Similarity	0.7651	NPC139595
Intermediate Similarity	0.7647	NPC472424
Intermediate Similarity	0.7647	NPC86892
Intermediate Similarity	0.7647	NPC471625
Intermediate Similarity	0.7647	NPC471909
Intermediate Similarity	0.7647	NPC281241
Intermediate Similarity	0.7647	NPC311430
Intermediate Similarity	0.7647	NPC224941
Intermediate Similarity	0.7632	NPC471910
Intermediate Similarity	0.7632	NPC167111
Intermediate Similarity	0.7632	NPC207002
Intermediate Similarity	0.7632	NPC318400
Intermediate Similarity	0.7632	NPC133956
Intermediate Similarity	0.7632	NPC296624
Intermediate Similarity	0.7628	NPC138149
Intermediate Similarity	0.7619	NPC73413
Intermediate Similarity	0.7619	NPC201667
Intermediate Similarity	0.7616	NPC309692
Intermediate Similarity	0.7613	NPC307883
Intermediate Similarity	0.7597	NPC476455
Intermediate Similarity	0.7597	NPC283019
Intermediate Similarity	0.7597	NPC149320
Intermediate Similarity	0.7597	NPC471522
Intermediate Similarity	0.7597	NPC55615
Intermediate Similarity	0.7597	NPC128529
Intermediate Similarity	0.7597	NPC160727
Intermediate Similarity	0.7597	NPC177281
Intermediate Similarity	0.7597	NPC471630
Intermediate Similarity	0.7586	NPC235190
Intermediate Similarity	0.7586	NPC163200
Intermediate Similarity	0.7586	NPC180006
Intermediate Similarity	0.7582	NPC476615
Intermediate Similarity	0.7582	NPC476616
Intermediate Similarity	0.7582	NPC476617
Intermediate Similarity	0.7582	NPC131950
Intermediate Similarity	0.7574	NPC474881
Intermediate Similarity	0.7566	NPC19157
Intermediate Similarity	0.7551	NPC255253
Intermediate Similarity	0.7551	NPC109675
Intermediate Similarity	0.7551	NPC273772
Intermediate Similarity	0.7551	NPC472518
Intermediate Similarity	0.7551	NPC76465
Intermediate Similarity	0.7551	NPC38761
Intermediate Similarity	0.755	NPC32463
Intermediate Similarity	0.7548	NPC470308
Intermediate Similarity	0.7548	NPC470307
Intermediate Similarity	0.7548	NPC131198
Intermediate Similarity	0.7533	NPC469453
Intermediate Similarity	0.7517	NPC471504
Intermediate Similarity	0.7517	NPC471826
Intermediate Similarity	0.7517	NPC473290
Intermediate Similarity	0.7516	NPC222036
Intermediate Similarity	0.7516	NPC7526
Intermediate Similarity	0.75	NPC96705
Intermediate Similarity	0.75	NPC471071
Intermediate Similarity	0.75	NPC471070
Intermediate Similarity	0.75	NPC272650
Intermediate Similarity	0.75	NPC267336
Intermediate Similarity	0.75	NPC27671
Intermediate Similarity	0.75	NPC211110
Intermediate Similarity	0.75	NPC123323
Intermediate Similarity	0.75	NPC256015
Intermediate Similarity	0.75	NPC294156
Intermediate Similarity	0.75	NPC471072
Intermediate Similarity	0.7485	NPC317145
Intermediate Similarity	0.7485	NPC276890
Intermediate Similarity	0.7485	NPC227060
Intermediate Similarity	0.7485	NPC76682
Intermediate Similarity	0.7485	NPC63646
Intermediate Similarity	0.7485	NPC10908
Intermediate Similarity	0.7485	NPC317439
Intermediate Similarity	0.7485	NPC115284
Intermediate Similarity	0.7485	NPC198498
Intermediate Similarity	0.7484	NPC471824
Intermediate Similarity	0.7484	NPC283331
Intermediate Similarity	0.7483	NPC248429
Intermediate Similarity	0.7483	NPC36016
Intermediate Similarity	0.7483	NPC168710
Intermediate Similarity	0.7483	NPC100099
Intermediate Similarity	0.7483	NPC96286
Intermediate Similarity	0.7468	NPC307412
Intermediate Similarity	0.7468	NPC55149
Intermediate Similarity	0.7468	NPC20631
Intermediate Similarity	0.7468	NPC93640
Intermediate Similarity	0.7467	NPC224774
Intermediate Similarity	0.7467	NPC149796
Intermediate Similarity	0.7467	NPC121740
Intermediate Similarity	0.7467	NPC258567
Intermediate Similarity	0.7452	NPC312881
Intermediate Similarity	0.7452	NPC71903
Intermediate Similarity	0.7451	NPC14248
Intermediate Similarity	0.745	NPC102540
Intermediate Similarity	0.745	NPC188022
Intermediate Similarity	0.745	NPC285040
Intermediate Similarity	0.745	NPC17809
Intermediate Similarity	0.745	NPC471828
Intermediate Similarity	0.745	NPC103420
Intermediate Similarity	0.745	NPC471827
Intermediate Similarity	0.745	NPC168259
Intermediate Similarity	0.7448	NPC281356
Intermediate Similarity	0.7448	NPC298796
Intermediate Similarity	0.7442	NPC41376
Intermediate Similarity	0.7442	NPC251580
Intermediate Similarity	0.7442	NPC12424
Intermediate Similarity	0.7442	NPC329992
Intermediate Similarity	0.7442	NPC129518
Intermediate Similarity	0.7438	NPC106126
Intermediate Similarity	0.7438	NPC108994
Intermediate Similarity	0.7438	NPC226722
Intermediate Similarity	0.7436	NPC471069
Intermediate Similarity	0.7436	NPC471068
Intermediate Similarity	0.7434	NPC113098
Intermediate Similarity	0.7434	NPC476399
Intermediate Similarity	0.7434	NPC80170
Intermediate Similarity	0.7421	NPC247298
Intermediate Similarity	0.7418	NPC83019
Intermediate Similarity	0.7417	NPC199204
Intermediate Similarity	0.7417	NPC157212
Intermediate Similarity	0.7414	NPC329816
Intermediate Similarity	0.7407	NPC282335
Intermediate Similarity	0.7407	NPC218300
Intermediate Similarity	0.7405	NPC155552
Intermediate Similarity	0.7405	NPC195357
Intermediate Similarity	0.7405	NPC472523
Intermediate Similarity	0.7405	NPC287286
Intermediate Similarity	0.7405	NPC170812
Intermediate Similarity	0.7405	NPC152771
Intermediate Similarity	0.7403	NPC1220
Intermediate Similarity	0.7403	NPC469449
Intermediate Similarity	0.7403	NPC142563
Intermediate Similarity	0.7403	NPC141822
Intermediate Similarity	0.7403	NPC241165
Intermediate Similarity	0.7403	NPC205797
Intermediate Similarity	0.7403	NPC31849
Intermediate Similarity	0.7403	NPC291551
Intermediate Similarity	0.74	NPC101894
Intermediate Similarity	0.74	NPC276212
Intermediate Similarity	0.74	NPC234109
Intermediate Similarity	0.74	NPC188327
Intermediate Similarity	0.7394	NPC223720
Intermediate Similarity	0.7391	NPC475872
Intermediate Similarity	0.7389	NPC279573
Intermediate Similarity	0.7386	NPC474238
Intermediate Similarity	0.7386	NPC29734
Intermediate Similarity	0.7386	NPC250727
Intermediate Similarity	0.7384	NPC129578
Intermediate Similarity	0.7383	NPC246648
Intermediate Similarity	0.7383	NPC197351
Intermediate Similarity	0.7383	NPC106914
Intermediate Similarity	0.7383	NPC291899
Intermediate Similarity	0.7383	NPC134195
Intermediate Similarity	0.7383	NPC111347
Intermediate Similarity	0.7383	NPC86502
Intermediate Similarity	0.7379	NPC265547
Intermediate Similarity	0.7379	NPC152306
Intermediate Similarity	0.7375	NPC251372
Intermediate Similarity	0.7372	NPC286843
Intermediate Similarity	0.7363	NPC204580
Intermediate Similarity	0.7362	NPC146388
Intermediate Similarity	0.7356	NPC293093
Intermediate Similarity	0.7355	NPC474600
Intermediate Similarity	0.7349	NPC268484

Drug Structure

NPD8158 OpenBabel08211713002D 46 50 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 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 1.7321 -3.0000 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 2.5981 -0.5000 0.0000 C 0 0 0 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 3.4641 -0.0000 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 -2.5981 -1.5000 0.0000 C 0 0 0 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 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 -0.0000 -2.0000 0.0000 C 0 0 0 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 1.7321 -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 3.4641 -3.0000 0.0000 C 0 0 0 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 -0.8660 -1.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 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 6.9282 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 27 2 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 2 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 29 2 0 0 0 0 16 29 1 0 0 0 0 17 30 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 40 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 43 1 0 0 0 0 25 31 2 0 0 0 0 25 33 1 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 27 34 1 0 0 0 0 29 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 33 2 0 0 0 0 33 46 1 0 0 0 0 34 35 1 0 0 0 0 35 28 1 1 0 0 0 35 46 1 0 0 0 0 36 38 1 0 0 0 0 36 41 2 0 0 0 0 36 44 1 0 0 0 0 37 39 1 0 0 0 0 37 42 2 0 0 0 0 37 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000602
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9873952
ChEBI
CAS Number

Drug Properties

Molecular Weight	625.34
ALogP	2.4858
MLogP	4.98
XLogP	8.322
HDA	3
HBD	0
Rotatable Bonds	19
TPSA	74.3
RO5 Violation	2