NPASS drugs

Drug Information

Drug ID:	NPD7338
Drug Name:
Molecular Formula:	C29H48O4
Canonical SMILES:	CCC(CCCO[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)(CC)O
Standard InCHI:	InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
Standard InCHIKey:	KLZOTDOJMRMLDX-YBBVPDDNSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7338

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	108
0.1-0.2	750
0.2-0.3	2771
0.3-0.4	6710
0.4-0.5	9953
0.5-0.6	5431
0.6-0.7	4246
0.7-0.8	866
0.8-0.85	47
0.85-0.9	5
0.9-0.95	2
0.95-1	1

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	0.9615	NPC320525
High Similarity	0.9487	NPC324772
High Similarity	0.9375	NPC320548
High Similarity	0.8846	NPC319090
High Similarity	0.8846	NPC328104
High Similarity	0.8718	NPC27395
High Similarity	0.8718	NPC329090
High Similarity	0.85	NPC315261
Intermediate Similarity	0.8372	NPC152808
Intermediate Similarity	0.8372	NPC6391
Intermediate Similarity	0.8372	NPC293287
Intermediate Similarity	0.8315	NPC41554
Intermediate Similarity	0.8315	NPC97404
Intermediate Similarity	0.8295	NPC470361
Intermediate Similarity	0.8222	NPC310013
Intermediate Similarity	0.8214	NPC209620
Intermediate Similarity	0.8214	NPC470383
Intermediate Similarity	0.8214	NPC23852
Intermediate Similarity	0.8205	NPC167272
Intermediate Similarity	0.8205	NPC269877
Intermediate Similarity	0.8202	NPC291484
Intermediate Similarity	0.8202	NPC80561
Intermediate Similarity	0.8202	NPC11216
Intermediate Similarity	0.8202	NPC204188
Intermediate Similarity	0.8202	NPC329596
Intermediate Similarity	0.8202	NPC3345
Intermediate Similarity	0.8182	NPC474668
Intermediate Similarity	0.8161	NPC201273
Intermediate Similarity	0.8161	NPC299068
Intermediate Similarity	0.8161	NPC261266
Intermediate Similarity	0.8152	NPC288970
Intermediate Similarity	0.814	NPC205845
Intermediate Similarity	0.8118	NPC470614
Intermediate Similarity	0.8118	NPC101462
Intermediate Similarity	0.8118	NPC50964
Intermediate Similarity	0.8118	NPC1272
Intermediate Similarity	0.8101	NPC9161
Intermediate Similarity	0.8101	NPC49422
Intermediate Similarity	0.8095	NPC241290
Intermediate Similarity	0.8095	NPC209944
Intermediate Similarity	0.8095	NPC164840
Intermediate Similarity	0.8072	NPC474216
Intermediate Similarity	0.8072	NPC87604
Intermediate Similarity	0.8068	NPC149224
Intermediate Similarity	0.8065	NPC476893
Intermediate Similarity	0.8046	NPC474189
Intermediate Similarity	0.8046	NPC266511
Intermediate Similarity	0.8046	NPC470360
Intermediate Similarity	0.8046	NPC474349
Intermediate Similarity	0.8043	NPC8774
Intermediate Similarity	0.8023	NPC470384
Intermediate Similarity	0.8023	NPC475789
Intermediate Similarity	0.8023	NPC474634
Intermediate Similarity	0.8	NPC264245
Intermediate Similarity	0.8	NPC295668
Intermediate Similarity	0.7979	NPC476895
Intermediate Similarity	0.7978	NPC470542
Intermediate Similarity	0.7978	NPC2158
Intermediate Similarity	0.7976	NPC28862
Intermediate Similarity	0.7976	NPC84694
Intermediate Similarity	0.7976	NPC109546
Intermediate Similarity	0.7976	NPC143182
Intermediate Similarity	0.7976	NPC47982
Intermediate Similarity	0.7976	NPC81306
Intermediate Similarity	0.7957	NPC227583
Intermediate Similarity	0.7957	NPC12103
Intermediate Similarity	0.7957	NPC103165
Intermediate Similarity	0.7957	NPC98457
Intermediate Similarity	0.7957	NPC210717
Intermediate Similarity	0.7955	NPC6605
Intermediate Similarity	0.7952	NPC318495
Intermediate Similarity	0.7952	NPC31037
Intermediate Similarity	0.7952	NPC155986
Intermediate Similarity	0.7952	NPC198968
Intermediate Similarity	0.7935	NPC144202
Intermediate Similarity	0.7935	NPC65402
Intermediate Similarity	0.7935	NPC127718
Intermediate Similarity	0.7931	NPC185568
Intermediate Similarity	0.7931	NPC474493
Intermediate Similarity	0.7931	NPC238485
Intermediate Similarity	0.7931	NPC474047
Intermediate Similarity	0.7931	NPC124172
Intermediate Similarity	0.7912	NPC210268
Intermediate Similarity	0.7907	NPC49964
Intermediate Similarity	0.7901	NPC474140
Intermediate Similarity	0.7889	NPC128066
Intermediate Similarity	0.7889	NPC101886
Intermediate Similarity	0.7882	NPC234193
Intermediate Similarity	0.7882	NPC102253
Intermediate Similarity	0.7882	NPC26117
Intermediate Similarity	0.7882	NPC236237
Intermediate Similarity	0.7882	NPC322313
Intermediate Similarity	0.7872	NPC261807
Intermediate Similarity	0.7865	NPC475313
Intermediate Similarity	0.7865	NPC271967
Intermediate Similarity	0.7857	NPC473943
Intermediate Similarity	0.7857	NPC18603
Intermediate Similarity	0.7857	NPC76931
Intermediate Similarity	0.7857	NPC307965
Intermediate Similarity	0.7849	NPC476894
Intermediate Similarity	0.7841	NPC274448
Intermediate Similarity	0.7831	NPC321381
Intermediate Similarity	0.7831	NPC244488
Intermediate Similarity	0.7831	NPC107059
Intermediate Similarity	0.7831	NPC321016
Intermediate Similarity	0.7831	NPC247325
Intermediate Similarity	0.7826	NPC98193
Intermediate Similarity	0.7826	NPC119379
Intermediate Similarity	0.7826	NPC27531
Intermediate Similarity	0.7816	NPC232023
Intermediate Similarity	0.7816	NPC113978
Intermediate Similarity	0.7816	NPC110778
Intermediate Similarity	0.7812	NPC476896
Intermediate Similarity	0.7805	NPC306727
Intermediate Similarity	0.7802	NPC470390
Intermediate Similarity	0.7802	NPC270511
Intermediate Similarity	0.7802	NPC475751
Intermediate Similarity	0.7802	NPC191323
Intermediate Similarity	0.7802	NPC473956
Intermediate Similarity	0.7802	NPC14380
Intermediate Similarity	0.7802	NPC192437
Intermediate Similarity	0.7802	NPC245410
Intermediate Similarity	0.7791	NPC47761
Intermediate Similarity	0.7791	NPC82986
Intermediate Similarity	0.7791	NPC474683
Intermediate Similarity	0.7791	NPC7505
Intermediate Similarity	0.7791	NPC474759
Intermediate Similarity	0.7791	NPC249423
Intermediate Similarity	0.7791	NPC474731
Intermediate Similarity	0.7791	NPC474752
Intermediate Similarity	0.7778	NPC212596
Intermediate Similarity	0.7778	NPC133588
Intermediate Similarity	0.7778	NPC67872
Intermediate Similarity	0.7778	NPC471952
Intermediate Similarity	0.7778	NPC475605
Intermediate Similarity	0.7778	NPC280556
Intermediate Similarity	0.7778	NPC4574
Intermediate Similarity	0.7766	NPC471903
Intermediate Similarity	0.7766	NPC72204
Intermediate Similarity	0.7765	NPC80530
Intermediate Similarity	0.7765	NPC328714
Intermediate Similarity	0.7765	NPC273410
Intermediate Similarity	0.7765	NPC209430
Intermediate Similarity	0.7765	NPC30986
Intermediate Similarity	0.7753	NPC139724
Intermediate Similarity	0.7753	NPC24277
Intermediate Similarity	0.7742	NPC477605
Intermediate Similarity	0.7732	NPC471889
Intermediate Similarity	0.7727	NPC475798
Intermediate Similarity	0.7727	NPC127606
Intermediate Similarity	0.7727	NPC102048
Intermediate Similarity	0.7727	NPC256567
Intermediate Similarity	0.7727	NPC86238
Intermediate Similarity	0.7727	NPC83702
Intermediate Similarity	0.7727	NPC231310
Intermediate Similarity	0.7717	NPC234335
Intermediate Similarity	0.7717	NPC114389
Intermediate Similarity	0.7717	NPC275671
Intermediate Similarity	0.7711	NPC134847
Intermediate Similarity	0.7711	NPC32832
Intermediate Similarity	0.7711	NPC285893
Intermediate Similarity	0.7711	NPC230301
Intermediate Similarity	0.7711	NPC162742
Intermediate Similarity	0.7711	NPC304309
Intermediate Similarity	0.7711	NPC288035
Intermediate Similarity	0.7711	NPC28657
Intermediate Similarity	0.7711	NPC22105
Intermediate Similarity	0.7711	NPC136188
Intermediate Similarity	0.7708	NPC469942
Intermediate Similarity	0.7701	NPC218616
Intermediate Similarity	0.7701	NPC296701
Intermediate Similarity	0.7701	NPC189972
Intermediate Similarity	0.7701	NPC30166
Intermediate Similarity	0.7701	NPC5985
Intermediate Similarity	0.7701	NPC202389
Intermediate Similarity	0.7701	NPC155521
Intermediate Similarity	0.7692	NPC109744
Intermediate Similarity	0.7692	NPC257485
Intermediate Similarity	0.7684	NPC177818
Intermediate Similarity	0.7683	NPC68443
Intermediate Similarity	0.7674	NPC96362
Intermediate Similarity	0.7667	NPC304083
Intermediate Similarity	0.766	NPC276110
Intermediate Similarity	0.7654	NPC470041
Intermediate Similarity	0.7653	NPC471450
Intermediate Similarity	0.7647	NPC285761
Intermediate Similarity	0.7647	NPC138621
Intermediate Similarity	0.7647	NPC477514
Intermediate Similarity	0.7647	NPC477522
Intermediate Similarity	0.7647	NPC244385
Intermediate Similarity	0.7647	NPC167037
Intermediate Similarity	0.7647	NPC31828
Intermediate Similarity	0.7647	NPC301707
Intermediate Similarity	0.7647	NPC6978
Intermediate Similarity	0.764	NPC157257
Intermediate Similarity	0.7634	NPC137461
Intermediate Similarity	0.7629	NPC176406
Intermediate Similarity	0.7629	NPC470434
Intermediate Similarity	0.7629	NPC474022
Intermediate Similarity	0.7629	NPC267510

Drug Structure

NPD7338 OpenBabel08211711362D 36 38 0 0 1 0 0 0 0 0999 V2000 -4.7896 2.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9721 1.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 1.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 1.3238 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 -3.6776 0.0454 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 2.5981 0.5000 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 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 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 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 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 6.0622 1.5000 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 -1.7213 0.4612 0.0000 C 0 0 2 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3249 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 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 -6.0680 -0.0885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 0.2205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 20 2 0 0 0 0 6 29 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 4 1 6 0 0 0 21 25 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 24 30 1 6 0 0 0 25 28 1 1 0 0 0 26 28 1 1 0 0 0 27 31 1 1 0 0 0 28 5 1 1 0 0 0 29 32 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001785
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5288670
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.36
ALogP	-1.4001
MLogP	4.21
XLogP	5.452
HDA	4
HBD	3
Rotatable Bonds	16
TPSA	69.92
RO5 Violation	1