NPASS drugs

Drug Information

Drug ID:	NPD6831
Drug Name:
Molecular Formula:	C27H32O4
Canonical SMILES:	C/C(=CC=C(/c1cccc(c1)C(=O)O)C(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C
Standard InCHI:	InChI=1S/C27H32O4/c1-18(12-14-24-19(2)8-7-15-27(24,4)5)11-13-23(20(3)16-25(28)29)21-9-6-10-22(17-21)26(30)31/h6,9-14,16-17H,7-8,15H2,1-5H3,(H,28,29)(H,30,31)/b14-12+,18-11+,20-16+,23-13-
Standard InCHIKey:	XKKDQOHDTASHCE-KZEPKJRYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6831

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	151
0.1-0.2	852
0.2-0.3	1506
0.3-0.4	4242
0.4-0.5	8986
0.5-0.6	10019
0.6-0.7	4285
0.7-0.8	802
0.8-0.85	40
0.85-0.9	7
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	0.8725	NPC229242
High Similarity	0.8641	NPC228435
High Similarity	0.8641	NPC217621
High Similarity	0.8624	NPC66208
High Similarity	0.8598	NPC249811
High Similarity	0.8571	NPC255676
High Similarity	0.8519	NPC318327
Intermediate Similarity	0.8476	NPC304873
Intermediate Similarity	0.8476	NPC284477
Intermediate Similarity	0.8476	NPC25458
Intermediate Similarity	0.8462	NPC174991
Intermediate Similarity	0.8448	NPC269923
Intermediate Similarity	0.8448	NPC167323
Intermediate Similarity	0.8447	NPC253423
Intermediate Similarity	0.8411	NPC105899
Intermediate Similarity	0.84	NPC62765
Intermediate Similarity	0.8393	NPC186933
Intermediate Similarity	0.8381	NPC282895
Intermediate Similarity	0.8364	NPC474057
Intermediate Similarity	0.835	NPC61944
Intermediate Similarity	0.8349	NPC469636
Intermediate Similarity	0.8318	NPC329282
Intermediate Similarity	0.8305	NPC85511
Intermediate Similarity	0.823	NPC93181
Intermediate Similarity	0.8224	NPC329556
Intermediate Similarity	0.8198	NPC475002
Intermediate Similarity	0.8198	NPC95126
Intermediate Similarity	0.819	NPC204784
Intermediate Similarity	0.8182	NPC85493
Intermediate Similarity	0.8182	NPC51448
Intermediate Similarity	0.8182	NPC115797
Intermediate Similarity	0.8167	NPC275576
Intermediate Similarity	0.8155	NPC261181
Intermediate Similarity	0.8142	NPC471721
Intermediate Similarity	0.8142	NPC153053
Intermediate Similarity	0.8125	NPC321852
Intermediate Similarity	0.8115	NPC193203
Intermediate Similarity	0.8099	NPC169913
Intermediate Similarity	0.8087	NPC158157
Intermediate Similarity	0.8083	NPC295664
Intermediate Similarity	0.807	NPC306740
Intermediate Similarity	0.8051	NPC472981
Intermediate Similarity	0.8051	NPC50872
Intermediate Similarity	0.8049	NPC117899
Intermediate Similarity	0.8036	NPC260818
Intermediate Similarity	0.802	NPC329064
Intermediate Similarity	0.8	NPC318107
Intermediate Similarity	0.7967	NPC229894
Intermediate Similarity	0.7965	NPC82899
Intermediate Similarity	0.7965	NPC270699
Intermediate Similarity	0.7949	NPC273282
Intermediate Similarity	0.7949	NPC161943
Intermediate Similarity	0.7949	NPC474890
Intermediate Similarity	0.7946	NPC251854
Intermediate Similarity	0.7946	NPC93084
Intermediate Similarity	0.7944	NPC325497
Intermediate Similarity	0.7931	NPC83718
Intermediate Similarity	0.7931	NPC212891
Intermediate Similarity	0.7925	NPC240042
Intermediate Similarity	0.792	NPC18798
Intermediate Similarity	0.7913	NPC476357
Intermediate Similarity	0.7905	NPC130398
Intermediate Similarity	0.7903	NPC471832
Intermediate Similarity	0.7895	NPC93287
Intermediate Similarity	0.789	NPC301943
Intermediate Similarity	0.789	NPC474365
Intermediate Similarity	0.789	NPC247976
Intermediate Similarity	0.7881	NPC472708
Intermediate Similarity	0.7876	NPC305912
Intermediate Similarity	0.7876	NPC222905
Intermediate Similarity	0.7876	NPC210089
Intermediate Similarity	0.7876	NPC1082
Intermediate Similarity	0.7876	NPC476003
Intermediate Similarity	0.787	NPC264728
Intermediate Similarity	0.7869	NPC470765
Intermediate Similarity	0.7857	NPC17417
Intermediate Similarity	0.7857	NPC10251
Intermediate Similarity	0.7851	NPC328107
Intermediate Similarity	0.785	NPC35448
Intermediate Similarity	0.785	NPC78701
Intermediate Similarity	0.7838	NPC100767
Intermediate Similarity	0.7826	NPC211421
Intermediate Similarity	0.7818	NPC31786
Intermediate Similarity	0.7818	NPC249067
Intermediate Similarity	0.7815	NPC473243
Intermediate Similarity	0.7807	NPC292834
Intermediate Similarity	0.7807	NPC218855
Intermediate Similarity	0.7805	NPC473220
Intermediate Similarity	0.7805	NPC470753
Intermediate Similarity	0.7788	NPC196246
Intermediate Similarity	0.7788	NPC214067
Intermediate Similarity	0.7788	NPC86987
Intermediate Similarity	0.7788	NPC110704
Intermediate Similarity	0.7778	NPC469843
Intermediate Similarity	0.7778	NPC146351
Intermediate Similarity	0.7778	NPC203925
Intermediate Similarity	0.7769	NPC223351
Intermediate Similarity	0.7768	NPC56493
Intermediate Similarity	0.7759	NPC221275
Intermediate Similarity	0.7759	NPC217111
Intermediate Similarity	0.7757	NPC251579
Intermediate Similarity	0.7757	NPC249912
Intermediate Similarity	0.7757	NPC92754
Intermediate Similarity	0.7757	NPC276775
Intermediate Similarity	0.7757	NPC133135
Intermediate Similarity	0.7748	NPC172483
Intermediate Similarity	0.7748	NPC269457
Intermediate Similarity	0.7748	NPC209632
Intermediate Similarity	0.7745	NPC322387
Intermediate Similarity	0.7739	NPC272524
Intermediate Similarity	0.7739	NPC471481
Intermediate Similarity	0.7739	NPC143768
Intermediate Similarity	0.7736	NPC172925
Intermediate Similarity	0.7734	NPC477594
Intermediate Similarity	0.7731	NPC202015
Intermediate Similarity	0.7727	NPC274443
Intermediate Similarity	0.7724	NPC137416
Intermediate Similarity	0.7724	NPC476599
Intermediate Similarity	0.7719	NPC133308
Intermediate Similarity	0.7719	NPC167504
Intermediate Similarity	0.7712	NPC45794
Intermediate Similarity	0.7706	NPC469481
Intermediate Similarity	0.7706	NPC225079
Intermediate Similarity	0.7706	NPC133809
Intermediate Similarity	0.7706	NPC42211
Intermediate Similarity	0.7706	NPC136810
Intermediate Similarity	0.7706	NPC128248
Intermediate Similarity	0.7705	NPC275145
Intermediate Similarity	0.77	NPC285773
Intermediate Similarity	0.77	NPC44830
Intermediate Similarity	0.7699	NPC470039
Intermediate Similarity	0.7692	NPC274455
Intermediate Similarity	0.7692	NPC70940
Intermediate Similarity	0.7692	NPC86670
Intermediate Similarity	0.7685	NPC120393
Intermediate Similarity	0.7685	NPC225060
Intermediate Similarity	0.7679	NPC37914
Intermediate Similarity	0.7679	NPC142326
Intermediate Similarity	0.7679	NPC119271
Intermediate Similarity	0.7679	NPC94751
Intermediate Similarity	0.7674	NPC477596
Intermediate Similarity	0.7674	NPC472374
Intermediate Similarity	0.7674	NPC472372
Intermediate Similarity	0.7672	NPC196673
Intermediate Similarity	0.7672	NPC307651
Intermediate Similarity	0.7672	NPC234637
Intermediate Similarity	0.7672	NPC242136
Intermediate Similarity	0.7672	NPC130591
Intermediate Similarity	0.7667	NPC470585
Intermediate Similarity	0.7661	NPC204579
Intermediate Similarity	0.7661	NPC474106
Intermediate Similarity	0.7658	NPC472222
Intermediate Similarity	0.7658	NPC114594
Intermediate Similarity	0.7658	NPC472221
Intermediate Similarity	0.7656	NPC203486
Intermediate Similarity	0.7652	NPC471188
Intermediate Similarity	0.7652	NPC158282
Intermediate Similarity	0.7652	NPC79496
Intermediate Similarity	0.7636	NPC244427
Intermediate Similarity	0.7636	NPC222390
Intermediate Similarity	0.7632	NPC95172
Intermediate Similarity	0.7632	NPC174099
Intermediate Similarity	0.7627	NPC105141
Intermediate Similarity	0.7627	NPC242764
Intermediate Similarity	0.7623	NPC475192
Intermediate Similarity	0.7623	NPC472703
Intermediate Similarity	0.7619	NPC25736
Intermediate Similarity	0.7615	NPC118343
Intermediate Similarity	0.7615	NPC54647
Intermediate Similarity	0.7611	NPC211439
Intermediate Similarity	0.7607	NPC114918
Intermediate Similarity	0.7607	NPC210092
Intermediate Similarity	0.7607	NPC274839
Intermediate Similarity	0.7603	NPC115188
Intermediate Similarity	0.7603	NPC35856
Intermediate Similarity	0.7603	NPC159760
Intermediate Similarity	0.7603	NPC179092
Intermediate Similarity	0.7603	NPC26433
Intermediate Similarity	0.7603	NPC178395
Intermediate Similarity	0.7603	NPC244994
Intermediate Similarity	0.7603	NPC292665
Intermediate Similarity	0.7603	NPC301987
Intermediate Similarity	0.7603	NPC222876
Intermediate Similarity	0.7603	NPC164852
Intermediate Similarity	0.7603	NPC272454
Intermediate Similarity	0.7597	NPC477893
Intermediate Similarity	0.7597	NPC477896
Intermediate Similarity	0.7593	NPC289201
Intermediate Similarity	0.7593	NPC469892
Intermediate Similarity	0.7593	NPC469890
Intermediate Similarity	0.7593	NPC469891
Intermediate Similarity	0.7589	NPC243677
Intermediate Similarity	0.7589	NPC134120
Intermediate Similarity	0.7586	NPC470253
Intermediate Similarity	0.7586	NPC128368
Intermediate Similarity	0.7568	NPC60679
Intermediate Similarity	0.7568	NPC291426
Intermediate Similarity	0.7565	NPC265513
Intermediate Similarity	0.7565	NPC474157
Intermediate Similarity	0.7563	NPC80605

Drug Structure

NPD6831 OpenBabel08211710072D 33 34 0 0 0 0 0 0 0 0999 V2000 3.4641 1.0000 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 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 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 -0.8660 -1.5000 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 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 2.5981 -0.5000 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 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 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 0.8660 -1.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 8.6603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 9.5263 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 19 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 23 2 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 31 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000950
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	420.23
ALogP	3.4517
MLogP	3.99
XLogP	8.418
HDA	4
HBD	2
Rotatable Bonds	14
TPSA	74.6
RO5 Violation	1