NPASS drugs

Drug Information

Drug ID:	NPD6648
Drug Name:
Molecular Formula:	C26H34O7
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O
Standard InCHI:	InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1
Standard InCHIKey:	NGGMYCMLYOUNGM-CSDLUJIJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6648

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	810
0.2-0.3	2625
0.3-0.4	4109
0.4-0.5	10885
0.5-0.6	8167
0.6-0.7	3490
0.7-0.8	641
0.8-0.85	12
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	0.8469	NPC472995
Intermediate Similarity	0.8404	NPC475087
Intermediate Similarity	0.8367	NPC469583
Intermediate Similarity	0.8283	NPC472997
Intermediate Similarity	0.8283	NPC472996
Intermediate Similarity	0.8235	NPC11956
Intermediate Similarity	0.82	NPC472998
Intermediate Similarity	0.82	NPC120446
Intermediate Similarity	0.819	NPC181994
Intermediate Similarity	0.8155	NPC23584
Intermediate Similarity	0.8058	NPC470972
Intermediate Similarity	0.8	NPC471206
Intermediate Similarity	0.7961	NPC472554
Intermediate Similarity	0.7959	NPC3952
Intermediate Similarity	0.7946	NPC236918
Intermediate Similarity	0.7946	NPC156745
Intermediate Similarity	0.7944	NPC475586
Intermediate Similarity	0.7941	NPC475068
Intermediate Similarity	0.7921	NPC57664
Intermediate Similarity	0.7917	NPC61527
Intermediate Similarity	0.79	NPC161998
Intermediate Similarity	0.79	NPC469491
Intermediate Similarity	0.7885	NPC109195
Intermediate Similarity	0.7885	NPC472552
Intermediate Similarity	0.7885	NPC475038
Intermediate Similarity	0.7876	NPC472759
Intermediate Similarity	0.7876	NPC475885
Intermediate Similarity	0.7876	NPC329080
Intermediate Similarity	0.7864	NPC38855
Intermediate Similarity	0.7864	NPC16601
Intermediate Similarity	0.7857	NPC128066
Intermediate Similarity	0.785	NPC50124
Intermediate Similarity	0.7843	NPC205143
Intermediate Similarity	0.783	NPC470980
Intermediate Similarity	0.7798	NPC17791
Intermediate Similarity	0.7778	NPC191323
Intermediate Similarity	0.7757	NPC471205
Intermediate Similarity	0.7748	NPC73314
Intermediate Similarity	0.7745	NPC475380
Intermediate Similarity	0.7745	NPC209297
Intermediate Similarity	0.7742	NPC471537
Intermediate Similarity	0.7727	NPC328074
Intermediate Similarity	0.7727	NPC321272
Intermediate Similarity	0.7727	NPC317460
Intermediate Similarity	0.7727	NPC470025
Intermediate Similarity	0.7723	NPC140277
Intermediate Similarity	0.7708	NPC160517
Intermediate Similarity	0.7708	NPC78673
Intermediate Similarity	0.7708	NPC186155
Intermediate Similarity	0.7706	NPC177047
Intermediate Similarity	0.7692	NPC79303
Intermediate Similarity	0.7692	NPC272223
Intermediate Similarity	0.7692	NPC271295
Intermediate Similarity	0.7692	NPC475053
Intermediate Similarity	0.7679	NPC471127
Intermediate Similarity	0.7679	NPC234858
Intermediate Similarity	0.7679	NPC154363
Intermediate Similarity	0.7677	NPC246028
Intermediate Similarity	0.767	NPC475446
Intermediate Similarity	0.767	NPC311241
Intermediate Similarity	0.767	NPC473244
Intermediate Similarity	0.7664	NPC51719
Intermediate Similarity	0.766	NPC474739
Intermediate Similarity	0.7658	NPC470027
Intermediate Similarity	0.7647	NPC476720
Intermediate Similarity	0.7647	NPC276110
Intermediate Similarity	0.7642	NPC471938
Intermediate Similarity	0.7642	NPC165608
Intermediate Similarity	0.7632	NPC472667
Intermediate Similarity	0.7632	NPC213761
Intermediate Similarity	0.7632	NPC35171
Intermediate Similarity	0.7629	NPC298595
Intermediate Similarity	0.7627	NPC471940
Intermediate Similarity	0.7624	NPC7349
Intermediate Similarity	0.7611	NPC10721
Intermediate Similarity	0.7609	NPC301525
Intermediate Similarity	0.7607	NPC145238
Intermediate Similarity	0.7596	NPC72647
Intermediate Similarity	0.7596	NPC278673
Intermediate Similarity	0.7596	NPC107806
Intermediate Similarity	0.7593	NPC474716
Intermediate Similarity	0.7593	NPC122816
Intermediate Similarity	0.7593	NPC469558
Intermediate Similarity	0.7579	NPC474894
Intermediate Similarity	0.7573	NPC473153
Intermediate Similarity	0.7573	NPC194132
Intermediate Similarity	0.7573	NPC211810
Intermediate Similarity	0.7573	NPC221801
Intermediate Similarity	0.7573	NPC284194
Intermediate Similarity	0.7573	NPC471765
Intermediate Similarity	0.757	NPC194941
Intermediate Similarity	0.757	NPC471937
Intermediate Similarity	0.7565	NPC475003
Intermediate Similarity	0.7565	NPC112936
Intermediate Similarity	0.7551	NPC311163
Intermediate Similarity	0.7549	NPC105490
Intermediate Similarity	0.7547	NPC471914
Intermediate Similarity	0.7545	NPC472214
Intermediate Similarity	0.7545	NPC316708
Intermediate Similarity	0.7545	NPC472215
Intermediate Similarity	0.7544	NPC146280
Intermediate Similarity	0.7544	NPC124676
Intermediate Similarity	0.7544	NPC16701
Intermediate Similarity	0.7542	NPC471939
Intermediate Similarity	0.7525	NPC91251
Intermediate Similarity	0.7523	NPC470024
Intermediate Similarity	0.7523	NPC38948
Intermediate Similarity	0.7523	NPC102843
Intermediate Similarity	0.7522	NPC470793
Intermediate Similarity	0.75	NPC477090
Intermediate Similarity	0.75	NPC472757
Intermediate Similarity	0.75	NPC199099
Intermediate Similarity	0.75	NPC103088
Intermediate Similarity	0.75	NPC82876
Intermediate Similarity	0.75	NPC100912
Intermediate Similarity	0.75	NPC171126
Intermediate Similarity	0.75	NPC133450
Intermediate Similarity	0.75	NPC287668
Intermediate Similarity	0.75	NPC470975
Intermediate Similarity	0.75	NPC470979
Intermediate Similarity	0.75	NPC161560
Intermediate Similarity	0.7478	NPC278681
Intermediate Similarity	0.7478	NPC470186
Intermediate Similarity	0.7477	NPC470026
Intermediate Similarity	0.7477	NPC194619
Intermediate Similarity	0.7477	NPC470076
Intermediate Similarity	0.7477	NPC45897
Intermediate Similarity	0.7477	NPC474822
Intermediate Similarity	0.7476	NPC476519
Intermediate Similarity	0.7458	NPC473709
Intermediate Similarity	0.7458	NPC473919
Intermediate Similarity	0.7456	NPC296822
Intermediate Similarity	0.7456	NPC469684
Intermediate Similarity	0.7456	NPC157380
Intermediate Similarity	0.7455	NPC206618
Intermediate Similarity	0.7455	NPC471934
Intermediate Similarity	0.7455	NPC469370
Intermediate Similarity	0.7455	NPC299590
Intermediate Similarity	0.7453	NPC11974
Intermediate Similarity	0.7451	NPC162615
Intermediate Similarity	0.7451	NPC53555
Intermediate Similarity	0.7451	NPC152778
Intermediate Similarity	0.7451	NPC205034
Intermediate Similarity	0.7449	NPC471494
Intermediate Similarity	0.7436	NPC196130
Intermediate Similarity	0.7434	NPC472400
Intermediate Similarity	0.7434	NPC216665
Intermediate Similarity	0.7434	NPC43213
Intermediate Similarity	0.7431	NPC469957
Intermediate Similarity	0.7431	NPC469959
Intermediate Similarity	0.7431	NPC67321
Intermediate Similarity	0.7431	NPC266514
Intermediate Similarity	0.7431	NPC187435
Intermediate Similarity	0.7431	NPC472263
Intermediate Similarity	0.7431	NPC109376
Intermediate Similarity	0.7431	NPC108682
Intermediate Similarity	0.7429	NPC152480
Intermediate Similarity	0.7426	NPC209816
Intermediate Similarity	0.7426	NPC177668
Intermediate Similarity	0.7423	NPC231601
Intermediate Similarity	0.7423	NPC471987
Intermediate Similarity	0.7414	NPC143755
Intermediate Similarity	0.7414	NPC471128
Intermediate Similarity	0.7414	NPC145182
Intermediate Similarity	0.7414	NPC157252
Intermediate Similarity	0.7414	NPC471126
Intermediate Similarity	0.7411	NPC42658
Intermediate Similarity	0.7407	NPC473543
Intermediate Similarity	0.7404	NPC173329
Intermediate Similarity	0.7404	NPC16967
Intermediate Similarity	0.7404	NPC288350
Intermediate Similarity	0.7404	NPC202833
Intermediate Similarity	0.7404	NPC165632
Intermediate Similarity	0.74	NPC93411
Intermediate Similarity	0.7396	NPC8538
Intermediate Similarity	0.7396	NPC315731
Intermediate Similarity	0.7396	NPC184208
Intermediate Similarity	0.7391	NPC284707
Intermediate Similarity	0.7387	NPC474586
Intermediate Similarity	0.7387	NPC253906
Intermediate Similarity	0.7387	NPC473975
Intermediate Similarity	0.7387	NPC473843
Intermediate Similarity	0.7387	NPC473594
Intermediate Similarity	0.7387	NPC281624
Intermediate Similarity	0.7383	NPC165578
Intermediate Similarity	0.7383	NPC214277
Intermediate Similarity	0.7383	NPC478156
Intermediate Similarity	0.7383	NPC475091
Intermediate Similarity	0.7379	NPC472360
Intermediate Similarity	0.7379	NPC472416
Intermediate Similarity	0.7373	NPC473802
Intermediate Similarity	0.7368	NPC139712
Intermediate Similarity	0.7368	NPC474333
Intermediate Similarity	0.7368	NPC470075
Intermediate Similarity	0.7368	NPC477509
Intermediate Similarity	0.7364	NPC224660
Intermediate Similarity	0.7364	NPC475263
Intermediate Similarity	0.7364	NPC94377
Intermediate Similarity	0.7358	NPC274643
Intermediate Similarity	0.7358	NPC13743

Drug Structure

NPD6648 OpenBabel08211710072D 34 36 0 0 1 0 0 0 0 0999 V2000 -0.6907 1.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 1.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 -2.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7588 -0.9001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0000 4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -3.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.7321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5000 5.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 4.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5981 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 -1.5000 -3.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 5.0622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 26 1 0 0 0 0 17 31 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 6 0 0 0 20 25 1 1 0 0 0 20 33 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 6 0 0 0 24 25 1 0 0 0 0 24 26 1 1 0 0 0 25 3 1 1 0 0 0 25 33 1 0 0 0 0 26 16 1 6 0 0 0 26 31 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000385
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6917655
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.23
ALogP	2.1703
MLogP	3.55
XLogP	3.479
HDA	7
HBD	1
Rotatable Bonds	16
TPSA	97.89
RO5 Violation	1