NPASS drugs

Drug Information

Drug ID:	NPD7466
Drug Name:
Molecular Formula:	C30H35NO3
Canonical SMILES:	COc1ccc2c(c1)OC([C@@H]([C@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m0/s1
Standard InCHIKey:	XZEUAXYWNKYKPL-URLMMPGGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7466

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	178
0.1-0.2	1089
0.2-0.3	2763
0.3-0.4	9346
0.4-0.5	3852
0.5-0.6	6106
0.6-0.7	6637
0.7-0.8	909
0.8-0.85	10
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	0.8321	NPC256015
Intermediate Similarity	0.8321	NPC294156
Intermediate Similarity	0.8015	NPC172253
Intermediate Similarity	0.8015	NPC59561
Intermediate Similarity	0.8	NPC198154
Intermediate Similarity	0.8	NPC115335
Intermediate Similarity	0.8	NPC296915
Intermediate Similarity	0.8	NPC223008
Intermediate Similarity	0.8	NPC225696
Intermediate Similarity	0.8	NPC97834
Intermediate Similarity	0.7986	NPC255253
Intermediate Similarity	0.7986	NPC13005
Intermediate Similarity	0.7958	NPC39064
Intermediate Similarity	0.7958	NPC47283
Intermediate Similarity	0.7943	NPC230479
Intermediate Similarity	0.7943	NPC50315
Intermediate Similarity	0.7943	NPC26879
Intermediate Similarity	0.7943	NPC283049
Intermediate Similarity	0.7917	NPC293203
Intermediate Similarity	0.7917	NPC68205
Intermediate Similarity	0.7917	NPC271945
Intermediate Similarity	0.7917	NPC300875
Intermediate Similarity	0.7917	NPC162801
Intermediate Similarity	0.7917	NPC118683
Intermediate Similarity	0.7917	NPC280653
Intermediate Similarity	0.7917	NPC12875
Intermediate Similarity	0.7917	NPC17343
Intermediate Similarity	0.7917	NPC129106
Intermediate Similarity	0.7917	NPC181497
Intermediate Similarity	0.7917	NPC268917
Intermediate Similarity	0.7917	NPC244888
Intermediate Similarity	0.7917	NPC150011
Intermediate Similarity	0.7917	NPC206224
Intermediate Similarity	0.7917	NPC164574
Intermediate Similarity	0.7917	NPC164804
Intermediate Similarity	0.7917	NPC118114
Intermediate Similarity	0.7917	NPC207892
Intermediate Similarity	0.7917	NPC228369
Intermediate Similarity	0.7917	NPC129784
Intermediate Similarity	0.7917	NPC196765
Intermediate Similarity	0.7917	NPC211413
Intermediate Similarity	0.7917	NPC476166
Intermediate Similarity	0.7917	NPC236014
Intermediate Similarity	0.7902	NPC93962
Intermediate Similarity	0.7891	NPC471522
Intermediate Similarity	0.7877	NPC476617
Intermediate Similarity	0.7877	NPC476616
Intermediate Similarity	0.7877	NPC476615
Intermediate Similarity	0.7847	NPC470225
Intermediate Similarity	0.7847	NPC27187
Intermediate Similarity	0.7842	NPC193364
Intermediate Similarity	0.7842	NPC54972
Intermediate Similarity	0.7838	NPC470307
Intermediate Similarity	0.7838	NPC470308
Intermediate Similarity	0.7832	NPC53986
Intermediate Similarity	0.7832	NPC38664
Intermediate Similarity	0.7823	NPC11727
Intermediate Similarity	0.7823	NPC15109
Intermediate Similarity	0.7823	NPC125579
Intermediate Similarity	0.7817	NPC471215
Intermediate Similarity	0.7817	NPC262573
Intermediate Similarity	0.7808	NPC77196
Intermediate Similarity	0.7808	NPC469610
Intermediate Similarity	0.7808	NPC85435
Intermediate Similarity	0.7793	NPC472590
Intermediate Similarity	0.7786	NPC100099
Intermediate Similarity	0.7786	NPC36016
Intermediate Similarity	0.7785	NPC475836
Intermediate Similarity	0.7771	NPC123323
Intermediate Similarity	0.777	NPC18189
Intermediate Similarity	0.777	NPC141717
Intermediate Similarity	0.777	NPC262585
Intermediate Similarity	0.777	NPC20829
Intermediate Similarity	0.7764	NPC470936
Intermediate Similarity	0.7762	NPC149796
Intermediate Similarity	0.7755	NPC117048
Intermediate Similarity	0.7755	NPC474478
Intermediate Similarity	0.7755	NPC124085
Intermediate Similarity	0.774	NPC469611
Intermediate Similarity	0.773	NPC76465
Intermediate Similarity	0.773	NPC38761
Intermediate Similarity	0.7718	NPC474687
Intermediate Similarity	0.7687	NPC92805
Intermediate Similarity	0.7682	NPC5155
Intermediate Similarity	0.7676	NPC106914
Intermediate Similarity	0.7676	NPC197351
Intermediate Similarity	0.7676	NPC86502
Intermediate Similarity	0.7676	NPC134195
Intermediate Similarity	0.7676	NPC246648
Intermediate Similarity	0.7671	NPC8899
Intermediate Similarity	0.7671	NPC474238
Intermediate Similarity	0.7658	NPC87363
Intermediate Similarity	0.7655	NPC134360
Intermediate Similarity	0.7655	NPC96719
Intermediate Similarity	0.7655	NPC222108
Intermediate Similarity	0.7655	NPC474227
Intermediate Similarity	0.7651	NPC3049
Intermediate Similarity	0.7651	NPC78047
Intermediate Similarity	0.7635	NPC473107
Intermediate Similarity	0.7632	NPC470937
Intermediate Similarity	0.7625	NPC329640
Intermediate Similarity	0.7622	NPC188022
Intermediate Similarity	0.7622	NPC102540
Intermediate Similarity	0.7622	NPC17809
Intermediate Similarity	0.7622	NPC285040
Intermediate Similarity	0.7622	NPC103420
Intermediate Similarity	0.7616	NPC213607
Intermediate Similarity	0.7616	NPC174787
Intermediate Similarity	0.7616	NPC182509
Intermediate Similarity	0.7597	NPC473934
Intermediate Similarity	0.7586	NPC222572
Intermediate Similarity	0.7586	NPC274717
Intermediate Similarity	0.7586	NPC31707
Intermediate Similarity	0.7586	NPC87224
Intermediate Similarity	0.7582	NPC184607
Intermediate Similarity	0.7571	NPC8283
Intermediate Similarity	0.7571	NPC93398
Intermediate Similarity	0.7571	NPC258979
Intermediate Similarity	0.7571	NPC321133
Intermediate Similarity	0.7569	NPC276212
Intermediate Similarity	0.7568	NPC215037
Intermediate Similarity	0.7566	NPC108674
Intermediate Similarity	0.7551	NPC471517
Intermediate Similarity	0.7551	NPC473309
Intermediate Similarity	0.7535	NPC150026
Intermediate Similarity	0.7534	NPC471518
Intermediate Similarity	0.7534	NPC471519
Intermediate Similarity	0.7532	NPC475492
Intermediate Similarity	0.753	NPC63646
Intermediate Similarity	0.753	NPC317439
Intermediate Similarity	0.753	NPC10908
Intermediate Similarity	0.753	NPC115284
Intermediate Similarity	0.753	NPC276890
Intermediate Similarity	0.753	NPC317145
Intermediate Similarity	0.753	NPC227060
Intermediate Similarity	0.753	NPC198498
Intermediate Similarity	0.753	NPC76682
Intermediate Similarity	0.7517	NPC46978
Intermediate Similarity	0.7517	NPC473134
Intermediate Similarity	0.7517	NPC184677
Intermediate Similarity	0.75	NPC27495
Intermediate Similarity	0.75	NPC309124
Intermediate Similarity	0.75	NPC113495
Intermediate Similarity	0.75	NPC474858
Intermediate Similarity	0.75	NPC184797
Intermediate Similarity	0.75	NPC81641
Intermediate Similarity	0.75	NPC295259
Intermediate Similarity	0.7485	NPC41376
Intermediate Similarity	0.7485	NPC129518
Intermediate Similarity	0.7485	NPC251580
Intermediate Similarity	0.7485	NPC12424
Intermediate Similarity	0.7484	NPC51543
Intermediate Similarity	0.7484	NPC469557
Intermediate Similarity	0.7484	NPC149633
Intermediate Similarity	0.7484	NPC181615
Intermediate Similarity	0.7483	NPC470624
Intermediate Similarity	0.7483	NPC237169
Intermediate Similarity	0.7483	NPC306365
Intermediate Similarity	0.7481	NPC106141
Intermediate Similarity	0.7469	NPC119649
Intermediate Similarity	0.7469	NPC235143
Intermediate Similarity	0.7469	NPC271388
Intermediate Similarity	0.7469	NPC230956
Intermediate Similarity	0.7469	NPC205255
Intermediate Similarity	0.7468	NPC173203
Intermediate Similarity	0.7468	NPC163508
Intermediate Similarity	0.7468	NPC247298
Intermediate Similarity	0.7451	NPC178054
Intermediate Similarity	0.7451	NPC277331
Intermediate Similarity	0.7451	NPC100482
Intermediate Similarity	0.745	NPC469952
Intermediate Similarity	0.745	NPC469955
Intermediate Similarity	0.7448	NPC186845
Intermediate Similarity	0.7448	NPC9891
Intermediate Similarity	0.7448	NPC50683
Intermediate Similarity	0.7448	NPC285725
Intermediate Similarity	0.7448	NPC88297
Intermediate Similarity	0.7448	NPC112571
Intermediate Similarity	0.7443	NPC308709
Intermediate Similarity	0.7436	NPC14468
Intermediate Similarity	0.7436	NPC260397
Intermediate Similarity	0.7436	NPC324492
Intermediate Similarity	0.7436	NPC317053
Intermediate Similarity	0.7434	NPC232164
Intermediate Similarity	0.7434	NPC236306
Intermediate Similarity	0.7434	NPC473739
Intermediate Similarity	0.7432	NPC103799
Intermediate Similarity	0.7431	NPC270030
Intermediate Similarity	0.7429	NPC74821
Intermediate Similarity	0.7427	NPC73492
Intermediate Similarity	0.7427	NPC299990
Intermediate Similarity	0.7423	NPC79402
Intermediate Similarity	0.7423	NPC80759
Intermediate Similarity	0.7419	NPC15659
Intermediate Similarity	0.7419	NPC304894
Intermediate Similarity	0.7417	NPC173660
Intermediate Similarity	0.7417	NPC248727
Intermediate Similarity	0.7417	NPC162659
Intermediate Similarity	0.7417	NPC270456
Intermediate Similarity	0.7417	NPC265433

Drug Structure

NPD7466 OpenBabel08211712022D 34 38 0 0 1 0 0 0 0 0999 V2000 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8769 -1.2976 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -4.3301 -1.5000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 -2.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8988 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -1.7321 0.0000 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 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 30 1 0 0 0 0 2 30 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 31 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 24 33 1 0 0 0 0 25 32 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 34 1 0 0 0 0 28 22 1 1 0 0 0 28 29 1 0 0 0 0 29 23 1 6 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008005; DIB005349
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	154413
ChEBI
CAS Number

Drug Properties

Molecular Weight	457.26
ALogP	-0.4147
MLogP	4.32
XLogP	8.459
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	30.93
RO5 Violation	1