NPASS drugs

Drug Information

Drug ID:	NPD6110
Drug Name:	antroquinonol
Molecular Formula:	C24H38O4
Canonical SMILES:	COC1=C(OC)C(=O)[C@@H]([C@H]([C@H]1O)C/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
Standard InCHI:	InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,20-,22-/m1/s1
Standard InCHIKey:	LJTSIMVOOOLKOL-FNRDIUJOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6110

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	102
0.1-0.2	831
0.2-0.3	3335
0.3-0.4	6864
0.4-0.5	11737
0.5-0.6	6172
0.6-0.7	1797
0.7-0.8	52
0.8-0.85	0
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	0.7708	NPC471401
Intermediate Similarity	0.77	NPC471400
Intermediate Similarity	0.7692	NPC471399
Intermediate Similarity	0.7629	NPC70369
Intermediate Similarity	0.7609	NPC146852
Intermediate Similarity	0.7595	NPC251429
Intermediate Similarity	0.7528	NPC77971
Intermediate Similarity	0.7527	NPC61275
Intermediate Similarity	0.75	NPC300584
Intermediate Similarity	0.7473	NPC228415
Intermediate Similarity	0.7473	NPC87189
Intermediate Similarity	0.7412	NPC471061
Intermediate Similarity	0.7396	NPC20066
Intermediate Similarity	0.7356	NPC91332
Intermediate Similarity	0.7356	NPC162741
Intermediate Similarity	0.7326	NPC478122
Intermediate Similarity	0.7317	NPC107848
Intermediate Similarity	0.7312	NPC166554
Intermediate Similarity	0.7312	NPC265856
Intermediate Similarity	0.7292	NPC135576
Intermediate Similarity	0.7292	NPC93271
Intermediate Similarity	0.7253	NPC196381
Intermediate Similarity	0.7253	NPC278283
Intermediate Similarity	0.7241	NPC291260
Intermediate Similarity	0.7222	NPC469884
Intermediate Similarity	0.7222	NPC219966
Intermediate Similarity	0.7174	NPC472007
Intermediate Similarity	0.7174	NPC179659
Intermediate Similarity	0.7172	NPC9878
Intermediate Similarity	0.716	NPC106613
Intermediate Similarity	0.7143	NPC67081
Intermediate Similarity	0.7143	NPC281608
Intermediate Similarity	0.7143	NPC471223
Intermediate Similarity	0.7143	NPC475284
Intermediate Similarity	0.7143	NPC242233
Intermediate Similarity	0.7128	NPC477684
Intermediate Similarity	0.7111	NPC477786
Intermediate Similarity	0.7111	NPC477784
Intermediate Similarity	0.7111	NPC477785
Intermediate Similarity	0.7097	NPC472008
Intermediate Similarity	0.7097	NPC150063
Intermediate Similarity	0.7097	NPC119740
Intermediate Similarity	0.7079	NPC275766
Intermediate Similarity	0.7079	NPC474980
Intermediate Similarity	0.7079	NPC67254
Intermediate Similarity	0.7065	NPC472009
Intermediate Similarity	0.7053	NPC472010
Intermediate Similarity	0.7053	NPC476705
Intermediate Similarity	0.7037	NPC137163
Intermediate Similarity	0.7033	NPC469809
Intermediate Similarity	0.7033	NPC32676
Intermediate Similarity	0.7011	NPC473536
Remote Similarity	0.6989	NPC23622
Remote Similarity	0.6966	NPC470946
Remote Similarity	0.6966	NPC470947
Remote Similarity	0.6966	NPC470945
Remote Similarity	0.6962	NPC269737
Remote Similarity	0.6957	NPC137033
Remote Similarity	0.6957	NPC21469
Remote Similarity	0.6941	NPC186042
Remote Similarity	0.6932	NPC264391
Remote Similarity	0.6932	NPC231739
Remote Similarity	0.6915	NPC476708
Remote Similarity	0.6915	NPC53454
Remote Similarity	0.6907	NPC114162
Remote Similarity	0.6907	NPC477241
Remote Similarity	0.6907	NPC2003
Remote Similarity	0.6907	NPC25701
Remote Similarity	0.6907	NPC469819
Remote Similarity	0.6889	NPC159714
Remote Similarity	0.6889	NPC221510
Remote Similarity	0.6887	NPC317107
Remote Similarity	0.6882	NPC186332
Remote Similarity	0.6882	NPC47220
Remote Similarity	0.6882	NPC164393
Remote Similarity	0.6875	NPC473321
Remote Similarity	0.6875	NPC116726
Remote Similarity	0.6875	NPC208839
Remote Similarity	0.6869	NPC27105
Remote Similarity	0.6869	NPC474194
Remote Similarity	0.686	NPC215050
Remote Similarity	0.686	NPC160540
Remote Similarity	0.6857	NPC87335
Remote Similarity	0.6857	NPC27814
Remote Similarity	0.6848	NPC474251
Remote Similarity	0.6842	NPC87306
Remote Similarity	0.6842	NPC473100
Remote Similarity	0.6837	NPC91408
Remote Similarity	0.6832	NPC28304
Remote Similarity	0.6832	NPC298255
Remote Similarity	0.6832	NPC97435
Remote Similarity	0.6824	NPC319163
Remote Similarity	0.6824	NPC67076
Remote Similarity	0.6822	NPC317687
Remote Similarity	0.6822	NPC66108
Remote Similarity	0.6818	NPC82666
Remote Similarity	0.6818	NPC40049
Remote Similarity	0.6818	NPC272267
Remote Similarity	0.6818	NPC97173
Remote Similarity	0.6813	NPC253364
Remote Similarity	0.6813	NPC38796
Remote Similarity	0.6813	NPC158411
Remote Similarity	0.6809	NPC142583
Remote Similarity	0.6809	NPC300779
Remote Similarity	0.6809	NPC241054
Remote Similarity	0.6804	NPC273579
Remote Similarity	0.6804	NPC288240
Remote Similarity	0.6804	NPC162205
Remote Similarity	0.6804	NPC61201
Remote Similarity	0.6804	NPC295204
Remote Similarity	0.6804	NPC320552
Remote Similarity	0.68	NPC471330
Remote Similarity	0.68	NPC198422
Remote Similarity	0.68	NPC61630
Remote Similarity	0.68	NPC81483
Remote Similarity	0.68	NPC307517
Remote Similarity	0.68	NPC169468
Remote Similarity	0.68	NPC99657
Remote Similarity	0.68	NPC472687
Remote Similarity	0.68	NPC471331
Remote Similarity	0.68	NPC40182
Remote Similarity	0.68	NPC203388
Remote Similarity	0.6792	NPC472508
Remote Similarity	0.6782	NPC474885
Remote Similarity	0.6778	NPC472948
Remote Similarity	0.6774	NPC187529
Remote Similarity	0.6774	NPC471494
Remote Similarity	0.6771	NPC316228
Remote Similarity	0.6771	NPC476004
Remote Similarity	0.6771	NPC6414
Remote Similarity	0.6771	NPC474761
Remote Similarity	0.6771	NPC473099
Remote Similarity	0.6771	NPC327253
Remote Similarity	0.6771	NPC473455
Remote Similarity	0.6771	NPC303451
Remote Similarity	0.6771	NPC274075
Remote Similarity	0.6771	NPC473619
Remote Similarity	0.6768	NPC241911
Remote Similarity	0.6768	NPC279722
Remote Similarity	0.6768	NPC256230
Remote Similarity	0.6768	NPC8803
Remote Similarity	0.6765	NPC223834
Remote Similarity	0.6765	NPC39996
Remote Similarity	0.6762	NPC472507
Remote Similarity	0.675	NPC64971
Remote Similarity	0.6747	NPC269985
Remote Similarity	0.6747	NPC298249
Remote Similarity	0.6744	NPC29542
Remote Similarity	0.6744	NPC201562
Remote Similarity	0.6744	NPC323437
Remote Similarity	0.6742	NPC475994
Remote Similarity	0.6739	NPC52923
Remote Similarity	0.6739	NPC185256
Remote Similarity	0.6739	NPC11620
Remote Similarity	0.6737	NPC227379
Remote Similarity	0.6737	NPC472011
Remote Similarity	0.6737	NPC106051
Remote Similarity	0.6737	NPC137368
Remote Similarity	0.6737	NPC153805
Remote Similarity	0.6737	NPC476707
Remote Similarity	0.6737	NPC476706
Remote Similarity	0.6737	NPC474471
Remote Similarity	0.6735	NPC14322
Remote Similarity	0.6735	NPC121825
Remote Similarity	0.6735	NPC196227
Remote Similarity	0.6733	NPC324667
Remote Similarity	0.6733	NPC22149
Remote Similarity	0.6733	NPC306344
Remote Similarity	0.6733	NPC255677
Remote Similarity	0.6731	NPC472749
Remote Similarity	0.6731	NPC469852
Remote Similarity	0.6731	NPC472751
Remote Similarity	0.6707	NPC101670
Remote Similarity	0.6706	NPC203819
Remote Similarity	0.6706	NPC94743
Remote Similarity	0.6706	NPC291062
Remote Similarity	0.6705	NPC477708
Remote Similarity	0.6705	NPC26504
Remote Similarity	0.6702	NPC478112
Remote Similarity	0.6701	NPC477749
Remote Similarity	0.6701	NPC475441
Remote Similarity	0.6701	NPC472197
Remote Similarity	0.6701	NPC329952
Remote Similarity	0.6701	NPC30515
Remote Similarity	0.67	NPC40812
Remote Similarity	0.67	NPC239895
Remote Similarity	0.6699	NPC475871
Remote Similarity	0.6699	NPC118761
Remote Similarity	0.6699	NPC99266
Remote Similarity	0.6699	NPC118902
Remote Similarity	0.6699	NPC475945
Remote Similarity	0.6699	NPC267869
Remote Similarity	0.6699	NPC104161
Remote Similarity	0.6699	NPC320294
Remote Similarity	0.6699	NPC197541
Remote Similarity	0.6699	NPC472747
Remote Similarity	0.6699	NPC472755
Remote Similarity	0.6699	NPC472750
Remote Similarity	0.6699	NPC469980
Remote Similarity	0.6699	NPC284929

Drug Structure

NPD6110 OpenBabel08211708292D 29 29 0 0 1 0 0 0 0 0999 V2000 0.0000 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 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 0.0000 -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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -6.0000 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 1.7321 -3.0000 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 0.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -6.5000 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 0.0000 -2.0000 0.0000 C 0 0 2 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 -0.8660 -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 2 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 19 5 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 15 1 6 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 6 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001556
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.28
ALogP	2.7678
MLogP	3.66
XLogP	5.57
HDA	4
HBD	1
Rotatable Bonds	18
TPSA	55.76
RO5 Violation	1