NPASS drugs

Drug Information

Drug ID:	NPD7004
Drug Name:
Molecular Formula:	C28H28O4
Canonical SMILES:	OC(=O)C1(CCCC1)c1ccc2c(c1)OC[C@@H]([C@H]2O)Cc1ccc(cc1)c1ccccc1
Standard InCHI:	InChI=1S/C28H28O4/c29-26-22(16-19-8-10-21(11-9-19)20-6-2-1-3-7-20)18-32-25-17-23(12-13-24(25)26)28(27(30)31)14-4-5-15-28/h1-3,6-13,17,22,26,29H,4-5,14-16,18H2,(H,30,31)/t22-,26+/m0/s1
Standard InCHIKey:	KMNLXCBYBKHKSK-BKMJKUGQSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7004

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	243
0.1-0.2	1007
0.2-0.3	1862
0.3-0.4	3732
0.4-0.5	7694
0.5-0.6	4878
0.6-0.7	4883
0.7-0.8	6512
0.8-0.85	79
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	0.8366	NPC475890
Intermediate Similarity	0.8333	NPC165483
Intermediate Similarity	0.8312	NPC148945
Intermediate Similarity	0.8312	NPC78835
Intermediate Similarity	0.8312	NPC48671
Intermediate Similarity	0.8312	NPC204561
Intermediate Similarity	0.8312	NPC309512
Intermediate Similarity	0.8312	NPC316960
Intermediate Similarity	0.8312	NPC317715
Intermediate Similarity	0.8289	NPC66991
Intermediate Similarity	0.8276	NPC213122
Intermediate Similarity	0.825	NPC214279
Intermediate Similarity	0.8247	NPC140133
Intermediate Similarity	0.8247	NPC261659
Intermediate Similarity	0.8239	NPC139540
Intermediate Similarity	0.8239	NPC177100
Intermediate Similarity	0.8235	NPC146388
Intermediate Similarity	0.8228	NPC166456
Intermediate Similarity	0.8228	NPC4950
Intermediate Similarity	0.8228	NPC94220
Intermediate Similarity	0.8228	NPC24339
Intermediate Similarity	0.8228	NPC98083
Intermediate Similarity	0.8228	NPC472299
Intermediate Similarity	0.8228	NPC7543
Intermediate Similarity	0.8228	NPC226287
Intermediate Similarity	0.8224	NPC286038
Intermediate Similarity	0.8219	NPC475011
Intermediate Similarity	0.8217	NPC55463
Intermediate Similarity	0.8217	NPC166116
Intermediate Similarity	0.8212	NPC260152
Intermediate Similarity	0.8182	NPC146014
Intermediate Similarity	0.817	NPC142863
Intermediate Similarity	0.8165	NPC123153
Intermediate Similarity	0.8158	NPC471608
Intermediate Similarity	0.8146	NPC474599
Intermediate Similarity	0.8125	NPC155754
Intermediate Similarity	0.8125	NPC109061
Intermediate Similarity	0.8125	NPC124747
Intermediate Similarity	0.8117	NPC106328
Intermediate Similarity	0.8117	NPC35150
Intermediate Similarity	0.8113	NPC195167
Intermediate Similarity	0.8113	NPC239118
Intermediate Similarity	0.811	NPC313304
Intermediate Similarity	0.8086	NPC41689
Intermediate Similarity	0.8082	NPC49742
Intermediate Similarity	0.8079	NPC197461
Intermediate Similarity	0.8067	NPC473499
Intermediate Similarity	0.8063	NPC24164
Intermediate Similarity	0.8063	NPC292863
Intermediate Similarity	0.8063	NPC184326
Intermediate Similarity	0.8054	NPC265335
Intermediate Similarity	0.8054	NPC476025
Intermediate Similarity	0.8054	NPC475028
Intermediate Similarity	0.8052	NPC77903
Intermediate Similarity	0.8052	NPC17101
Intermediate Similarity	0.805	NPC289322
Intermediate Similarity	0.805	NPC38779
Intermediate Similarity	0.805	NPC160512
Intermediate Similarity	0.805	NPC68324
Intermediate Similarity	0.805	NPC156818
Intermediate Similarity	0.805	NPC158542
Intermediate Similarity	0.805	NPC114179
Intermediate Similarity	0.8041	NPC141717
Intermediate Similarity	0.8038	NPC478159
Intermediate Similarity	0.8038	NPC478161
Intermediate Similarity	0.8037	NPC125465
Intermediate Similarity	0.8037	NPC255787
Intermediate Similarity	0.8025	NPC474656
Intermediate Similarity	0.8025	NPC87708
Intermediate Similarity	0.8025	NPC290160
Intermediate Similarity	0.8013	NPC93619
Intermediate Similarity	0.8012	NPC186228
Intermediate Similarity	0.8012	NPC97812
Intermediate Similarity	0.8012	NPC137232
Intermediate Similarity	0.8012	NPC18380
Intermediate Similarity	0.8	NPC474373
Intermediate Similarity	0.8	NPC253591
Intermediate Similarity	0.8	NPC79372
Intermediate Similarity	0.8	NPC218818
Intermediate Similarity	0.7988	NPC472660
Intermediate Similarity	0.7987	NPC291948
Intermediate Similarity	0.7987	NPC474991
Intermediate Similarity	0.7987	NPC318432
Intermediate Similarity	0.7987	NPC300845
Intermediate Similarity	0.7987	NPC104983
Intermediate Similarity	0.7987	NPC88803
Intermediate Similarity	0.7987	NPC250436
Intermediate Similarity	0.7973	NPC476018
Intermediate Similarity	0.7973	NPC475029
Intermediate Similarity	0.7963	NPC326278
Intermediate Similarity	0.7963	NPC473022
Intermediate Similarity	0.7963	NPC476200
Intermediate Similarity	0.7963	NPC55121
Intermediate Similarity	0.7963	NPC192258
Intermediate Similarity	0.7962	NPC149085
Intermediate Similarity	0.7962	NPC39819
Intermediate Similarity	0.7962	NPC312549
Intermediate Similarity	0.7962	NPC72958
Intermediate Similarity	0.7962	NPC209142
Intermediate Similarity	0.7962	NPC178484
Intermediate Similarity	0.7962	NPC232645
Intermediate Similarity	0.795	NPC73422
Intermediate Similarity	0.795	NPC79571
Intermediate Similarity	0.795	NPC472618
Intermediate Similarity	0.795	NPC310399
Intermediate Similarity	0.795	NPC53889
Intermediate Similarity	0.795	NPC114147
Intermediate Similarity	0.795	NPC328093
Intermediate Similarity	0.7949	NPC212257
Intermediate Similarity	0.7947	NPC475063
Intermediate Similarity	0.7947	NPC155552
Intermediate Similarity	0.7947	NPC138149
Intermediate Similarity	0.7947	NPC475044
Intermediate Similarity	0.7945	NPC472590
Intermediate Similarity	0.7939	NPC67424
Intermediate Similarity	0.7937	NPC324358
Intermediate Similarity	0.7937	NPC272196
Intermediate Similarity	0.7937	NPC323627
Intermediate Similarity	0.7937	NPC474611
Intermediate Similarity	0.7937	NPC322459
Intermediate Similarity	0.7937	NPC318527
Intermediate Similarity	0.7935	NPC300988
Intermediate Similarity	0.7935	NPC10990
Intermediate Similarity	0.7935	NPC478163
Intermediate Similarity	0.7927	NPC9309
Intermediate Similarity	0.7927	NPC472621
Intermediate Similarity	0.7922	NPC470136
Intermediate Similarity	0.7922	NPC39045
Intermediate Similarity	0.7922	NPC131766
Intermediate Similarity	0.7922	NPC470135
Intermediate Similarity	0.7919	NPC92932
Intermediate Similarity	0.7917	NPC312630
Intermediate Similarity	0.7917	NPC324220
Intermediate Similarity	0.7914	NPC45943
Intermediate Similarity	0.7914	NPC308156
Intermediate Similarity	0.7911	NPC217447
Intermediate Similarity	0.7911	NPC281272
Intermediate Similarity	0.7911	NPC476154
Intermediate Similarity	0.7911	NPC44606
Intermediate Similarity	0.7911	NPC273483
Intermediate Similarity	0.7908	NPC1534
Intermediate Similarity	0.7901	NPC301256
Intermediate Similarity	0.7901	NPC114652
Intermediate Similarity	0.7901	NPC175513
Intermediate Similarity	0.7901	NPC312273
Intermediate Similarity	0.7901	NPC469889
Intermediate Similarity	0.7898	NPC475460
Intermediate Similarity	0.7895	NPC93640
Intermediate Similarity	0.7895	NPC2681
Intermediate Similarity	0.7895	NPC164599
Intermediate Similarity	0.7895	NPC20631
Intermediate Similarity	0.7895	NPC272907
Intermediate Similarity	0.7892	NPC52598
Intermediate Similarity	0.7892	NPC477571
Intermediate Similarity	0.7892	NPC477572
Intermediate Similarity	0.7892	NPC477573
Intermediate Similarity	0.7892	NPC265214
Intermediate Similarity	0.7892	NPC91043
Intermediate Similarity	0.7891	NPC476389
Intermediate Similarity	0.7888	NPC472617
Intermediate Similarity	0.7888	NPC51760
Intermediate Similarity	0.7888	NPC329743
Intermediate Similarity	0.7888	NPC8389
Intermediate Similarity	0.7888	NPC209473
Intermediate Similarity	0.7888	NPC87317
Intermediate Similarity	0.7885	NPC228012
Intermediate Similarity	0.7885	NPC279442
Intermediate Similarity	0.7879	NPC472622
Intermediate Similarity	0.7877	NPC196193
Intermediate Similarity	0.7877	NPC2989
Intermediate Similarity	0.7875	NPC146211
Intermediate Similarity	0.7875	NPC4547
Intermediate Similarity	0.7875	NPC137100
Intermediate Similarity	0.7875	NPC7059
Intermediate Similarity	0.7875	NPC208152
Intermediate Similarity	0.7875	NPC78492
Intermediate Similarity	0.7875	NPC477674
Intermediate Similarity	0.7871	NPC109183
Intermediate Similarity	0.7871	NPC267509
Intermediate Similarity	0.7871	NPC470132
Intermediate Similarity	0.7871	NPC470131
Intermediate Similarity	0.7871	NPC469758
Intermediate Similarity	0.7871	NPC196114
Intermediate Similarity	0.7871	NPC473078
Intermediate Similarity	0.7871	NPC470133
Intermediate Similarity	0.7871	NPC470134
Intermediate Similarity	0.7867	NPC131198
Intermediate Similarity	0.7867	NPC301915
Intermediate Similarity	0.7867	NPC261292
Intermediate Similarity	0.7866	NPC474591
Intermediate Similarity	0.7862	NPC121568
Intermediate Similarity	0.7862	NPC472799
Intermediate Similarity	0.7862	NPC92153
Intermediate Similarity	0.7862	NPC279281
Intermediate Similarity	0.7862	NPC299761
Intermediate Similarity	0.7862	NPC230439
Intermediate Similarity	0.7862	NPC329844
Intermediate Similarity	0.7857	NPC471305
Intermediate Similarity	0.7857	NPC108994
Intermediate Similarity	0.7857	NPC101255

Drug Structure

NPD7004 OpenBabel08211711352D 34 38 0 0 1 0 0 0 0 0999 V2000 -6.7506 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9067 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 1.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5315 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.9487 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2191 -0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -0.9744 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 0.8438 -3.4103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -1.9487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 17 23 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 20 21 1 0 0 0 0 22 16 1 1 0 0 0 22 26 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 32 1 0 0 0 0 26 29 1 6 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 29 33 1 0 0 0 0 31 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003749
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9867257
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.20
ALogP	-1.6989
MLogP	4.1
XLogP	9.252
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	66.76
RO5 Violation	1