NPASS drugs

Drug Information

Drug ID:	NPD7635
Drug Name:
Molecular Formula:	C31H48O2
Canonical SMILES:	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/Cc1c(C)c(O)c2c(c1O)cccc2)/C
Standard InCHI:	InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
Standard InCHIKey:	BUFJIHPUGZHTHL-NKFFZRIASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7635

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	204
0.1-0.2	1277
0.2-0.3	1822
0.3-0.4	7414
0.4-0.5	6869
0.5-0.6	7356
0.6-0.7	4627
0.7-0.8	1080
0.8-0.85	160
0.85-0.9	71
0.9-0.95	10
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	0.9231	NPC238696
High Similarity	0.9167	NPC469912
High Similarity	0.9159	NPC58865
High Similarity	0.9143	NPC117115
High Similarity	0.9083	NPC177962
High Similarity	0.9083	NPC46940
High Similarity	0.9083	NPC62867
High Similarity	0.9074	NPC132720
High Similarity	0.9048	NPC272029
High Similarity	0.9	NPC715
High Similarity	0.8991	NPC266937
High Similarity	0.8991	NPC470770
High Similarity	0.8991	NPC151537
High Similarity	0.8991	NPC95716
High Similarity	0.8991	NPC77772
High Similarity	0.8972	NPC320439
High Similarity	0.8972	NPC151477
High Similarity	0.8952	NPC233827
High Similarity	0.8919	NPC195922
High Similarity	0.8909	NPC302371
High Similarity	0.8899	NPC296683
High Similarity	0.8879	NPC54765
High Similarity	0.886	NPC151197
High Similarity	0.8857	NPC477685
High Similarity	0.8857	NPC12221
High Similarity	0.8785	NPC47284
High Similarity	0.8785	NPC138942
High Similarity	0.8774	NPC108497
High Similarity	0.8762	NPC129373
High Similarity	0.8762	NPC248396
High Similarity	0.8762	NPC48730
High Similarity	0.8761	NPC92
High Similarity	0.8761	NPC141001
High Similarity	0.8761	NPC469663
High Similarity	0.875	NPC471534
High Similarity	0.8739	NPC250323
High Similarity	0.8716	NPC11554
High Similarity	0.8716	NPC95344
High Similarity	0.8707	NPC129176
High Similarity	0.8704	NPC67250
High Similarity	0.8704	NPC21594
High Similarity	0.8704	NPC155072
High Similarity	0.8704	NPC53740
High Similarity	0.8704	NPC469913
High Similarity	0.8692	NPC475580
High Similarity	0.8692	NPC288411
High Similarity	0.8684	NPC299180
High Similarity	0.8679	NPC80800
High Similarity	0.8673	NPC469719
High Similarity	0.8667	NPC260775
High Similarity	0.8649	NPC176279
High Similarity	0.8649	NPC260323
High Similarity	0.8636	NPC314187
High Similarity	0.8598	NPC269212
High Similarity	0.8598	NPC168829
High Similarity	0.8596	NPC471668
High Similarity	0.8585	NPC72729
High Similarity	0.8585	NPC130756
High Similarity	0.8585	NPC70677
High Similarity	0.8585	NPC12931
High Similarity	0.8584	NPC249270
High Similarity	0.8571	NPC61685
High Similarity	0.8571	NPC79241
High Similarity	0.8571	NPC471179
High Similarity	0.8571	NPC156313
High Similarity	0.8571	NPC152097
High Similarity	0.8571	NPC6597
High Similarity	0.8559	NPC13482
High Similarity	0.8559	NPC141782
High Similarity	0.8547	NPC100108
High Similarity	0.8547	NPC277798
High Similarity	0.8522	NPC477136
High Similarity	0.8522	NPC470760
High Similarity	0.8519	NPC475225
High Similarity	0.8509	NPC283169
High Similarity	0.8509	NPC84999
High Similarity	0.8509	NPC35797
High Similarity	0.8509	NPC192948
High Similarity	0.8509	NPC246760
High Similarity	0.8505	NPC252105
High Similarity	0.8505	NPC51015
Intermediate Similarity	0.8496	NPC322239
Intermediate Similarity	0.8482	NPC54373
Intermediate Similarity	0.8482	NPC224527
Intermediate Similarity	0.8476	NPC259512
Intermediate Similarity	0.8476	NPC312132
Intermediate Similarity	0.8475	NPC48623
Intermediate Similarity	0.8475	NPC168707
Intermediate Similarity	0.8462	NPC325544
Intermediate Similarity	0.8462	NPC318581
Intermediate Similarity	0.8462	NPC477037
Intermediate Similarity	0.8435	NPC308311
Intermediate Similarity	0.8435	NPC308828
Intermediate Similarity	0.8435	NPC477137
Intermediate Similarity	0.8435	NPC115808
Intermediate Similarity	0.8435	NPC219112
Intermediate Similarity	0.8435	NPC38893
Intermediate Similarity	0.8426	NPC168393
Intermediate Similarity	0.8426	NPC235762
Intermediate Similarity	0.8426	NPC471228
Intermediate Similarity	0.8421	NPC268160
Intermediate Similarity	0.8421	NPC107240
Intermediate Similarity	0.8407	NPC228425
Intermediate Similarity	0.8403	NPC71094
Intermediate Similarity	0.8403	NPC297057
Intermediate Similarity	0.8396	NPC475078
Intermediate Similarity	0.839	NPC45663
Intermediate Similarity	0.8381	NPC32714
Intermediate Similarity	0.8378	NPC262365
Intermediate Similarity	0.8376	NPC323074
Intermediate Similarity	0.8376	NPC126002
Intermediate Similarity	0.8376	NPC469644
Intermediate Similarity	0.8376	NPC93071
Intermediate Similarity	0.8364	NPC271274
Intermediate Similarity	0.8362	NPC304510
Intermediate Similarity	0.8362	NPC172219
Intermediate Similarity	0.8349	NPC323810
Intermediate Similarity	0.8348	NPC147179
Intermediate Similarity	0.8333	NPC23804
Intermediate Similarity	0.8333	NPC317869
Intermediate Similarity	0.8333	NPC263753
Intermediate Similarity	0.8333	NPC117846
Intermediate Similarity	0.8318	NPC33675
Intermediate Similarity	0.8318	NPC299762
Intermediate Similarity	0.8305	NPC135467
Intermediate Similarity	0.8305	NPC260832
Intermediate Similarity	0.8304	NPC19808
Intermediate Similarity	0.8304	NPC33728
Intermediate Similarity	0.8304	NPC282855
Intermediate Similarity	0.8304	NPC26013
Intermediate Similarity	0.8291	NPC471671
Intermediate Similarity	0.8291	NPC469609
Intermediate Similarity	0.8291	NPC63010
Intermediate Similarity	0.8291	NPC139047
Intermediate Similarity	0.8288	NPC474352
Intermediate Similarity	0.8288	NPC66834
Intermediate Similarity	0.8286	NPC76938
Intermediate Similarity	0.8286	NPC245187
Intermediate Similarity	0.8273	NPC219286
Intermediate Similarity	0.8273	NPC99557
Intermediate Similarity	0.825	NPC176208
Intermediate Similarity	0.8246	NPC166995
Intermediate Similarity	0.8241	NPC174911
Intermediate Similarity	0.8235	NPC241001
Intermediate Similarity	0.8235	NPC32322
Intermediate Similarity	0.8235	NPC259703
Intermediate Similarity	0.823	NPC208229
Intermediate Similarity	0.8224	NPC77492
Intermediate Similarity	0.8224	NPC32674
Intermediate Similarity	0.822	NPC176893
Intermediate Similarity	0.8214	NPC174981
Intermediate Similarity	0.8214	NPC279887
Intermediate Similarity	0.8214	NPC68260
Intermediate Similarity	0.8205	NPC16030
Intermediate Similarity	0.819	NPC306884
Intermediate Similarity	0.819	NPC147284
Intermediate Similarity	0.819	NPC271440
Intermediate Similarity	0.819	NPC3358
Intermediate Similarity	0.819	NPC210497
Intermediate Similarity	0.819	NPC94139
Intermediate Similarity	0.819	NPC232165
Intermediate Similarity	0.819	NPC29373
Intermediate Similarity	0.819	NPC162314
Intermediate Similarity	0.8174	NPC321589
Intermediate Similarity	0.8158	NPC165770
Intermediate Similarity	0.8158	NPC4493
Intermediate Similarity	0.8158	NPC476632
Intermediate Similarity	0.8158	NPC225679
Intermediate Similarity	0.8158	NPC322753
Intermediate Similarity	0.8158	NPC308689
Intermediate Similarity	0.8151	NPC475245
Intermediate Similarity	0.8151	NPC478121
Intermediate Similarity	0.8151	NPC103916
Intermediate Similarity	0.8142	NPC299568
Intermediate Similarity	0.8142	NPC186385
Intermediate Similarity	0.8136	NPC206
Intermediate Similarity	0.8136	NPC154030
Intermediate Similarity	0.8136	NPC48781
Intermediate Similarity	0.8136	NPC9592
Intermediate Similarity	0.8136	NPC328694
Intermediate Similarity	0.8131	NPC292730
Intermediate Similarity	0.8131	NPC132271
Intermediate Similarity	0.8131	NPC473388
Intermediate Similarity	0.8131	NPC82664
Intermediate Similarity	0.8131	NPC216520
Intermediate Similarity	0.8125	NPC204901
Intermediate Similarity	0.8125	NPC158253
Intermediate Similarity	0.8125	NPC232523
Intermediate Similarity	0.812	NPC474358
Intermediate Similarity	0.812	NPC126759
Intermediate Similarity	0.812	NPC137496
Intermediate Similarity	0.812	NPC261973
Intermediate Similarity	0.812	NPC242580
Intermediate Similarity	0.812	NPC474387
Intermediate Similarity	0.812	NPC247858
Intermediate Similarity	0.812	NPC257540
Intermediate Similarity	0.812	NPC236070
Intermediate Similarity	0.812	NPC154511
Intermediate Similarity	0.8113	NPC289769
Intermediate Similarity	0.8103	NPC12656

Drug Structure

NPD7635 OpenBabel08211712022D 35 36 0 0 1 0 0 0 0 0999 V2000 -9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 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 -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 2.5981 1.5000 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 -9.5263 4.5000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 -5.1962 2.0000 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 1.7321 2.0000 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 -2.5981 0.5000 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 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 2 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 -0.8660 0.5000 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 0.8660 0.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 28 2 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 27 1 0 0 0 0 23 3 1 6 0 0 0 24 4 1 6 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001275
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5280585
ChEBI
CAS Number

Drug Properties

Molecular Weight	452.37
ALogP	2.2729
MLogP	4.65
XLogP	12.153
HDA	0
HBD	2
Rotatable Bonds	22
TPSA	40.46
RO5 Violation	2