NPASS drugs

Drug Information

Drug ID:	NPD7513
Drug Name:
Molecular Formula:	C30H46O3
Canonical SMILES:	CCCCC1CCC(CC1)C(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C30H46O3/c1-4-5-6-20-7-9-21(10-8-20)28(32)33-27-14-13-25-24-12-11-22-19-23(31)15-17-29(22,2)26(24)16-18-30(25,27)3/h19-21,24-27H,4-18H2,1-3H3/t20?,21?,24-,25-,26-,27-,29-,30-/m0/s1
Standard InCHIKey:	ODZDZTOROXGJAV-IRWJKHRASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7513

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	142
0.1-0.2	828
0.2-0.3	3403
0.3-0.4	9616
0.4-0.5	6391
0.5-0.6	4186
0.6-0.7	4248
0.7-0.8	1860
0.8-0.85	195
0.85-0.9	18
0.9-0.95	1
0.95-1	2

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	0.9756	NPC195640
High Similarity	0.9634	NPC323765
High Similarity	0.907	NPC28227
High Similarity	0.8977	NPC218301
High Similarity	0.875	NPC305039
High Similarity	0.8721	NPC470223
High Similarity	0.8659	NPC472300
High Similarity	0.8636	NPC474845
High Similarity	0.8621	NPC264127
High Similarity	0.8605	NPC329043
High Similarity	0.8605	NPC58841
High Similarity	0.8605	NPC161423
High Similarity	0.8605	NPC321187
High Similarity	0.8605	NPC227064
High Similarity	0.8605	NPC312660
High Similarity	0.8588	NPC100297
High Similarity	0.8587	NPC58052
High Similarity	0.8587	NPC111684
High Similarity	0.8571	NPC267517
High Similarity	0.8571	NPC294266
High Similarity	0.8556	NPC154101
Intermediate Similarity	0.8495	NPC187159
Intermediate Similarity	0.8478	NPC469599
Intermediate Similarity	0.8471	NPC471898
Intermediate Similarity	0.8452	NPC471475
Intermediate Similarity	0.8444	NPC475965
Intermediate Similarity	0.8444	NPC328141
Intermediate Similarity	0.8444	NPC474842
Intermediate Similarity	0.8427	NPC97884
Intermediate Similarity	0.8427	NPC472220
Intermediate Similarity	0.8409	NPC91525
Intermediate Similarity	0.8409	NPC9892
Intermediate Similarity	0.8409	NPC329943
Intermediate Similarity	0.8409	NPC10005
Intermediate Similarity	0.8404	NPC176845
Intermediate Similarity	0.8391	NPC109512
Intermediate Similarity	0.8391	NPC82902
Intermediate Similarity	0.8391	NPC214043
Intermediate Similarity	0.8391	NPC100391
Intermediate Similarity	0.8391	NPC85774
Intermediate Similarity	0.8387	NPC322063
Intermediate Similarity	0.8372	NPC142683
Intermediate Similarity	0.8372	NPC321289
Intermediate Similarity	0.8372	NPC327969
Intermediate Similarity	0.8372	NPC320514
Intermediate Similarity	0.837	NPC74751
Intermediate Similarity	0.8333	NPC477943
Intermediate Similarity	0.8333	NPC63020
Intermediate Similarity	0.8333	NPC271266
Intermediate Similarity	0.8333	NPC469546
Intermediate Similarity	0.8333	NPC474570
Intermediate Similarity	0.8333	NPC22388
Intermediate Similarity	0.8333	NPC308351
Intermediate Similarity	0.8315	NPC162107
Intermediate Similarity	0.8315	NPC93778
Intermediate Similarity	0.8315	NPC46912
Intermediate Similarity	0.8298	NPC475894
Intermediate Similarity	0.8295	NPC474218
Intermediate Similarity	0.8295	NPC2709
Intermediate Similarity	0.8295	NPC29447
Intermediate Similarity	0.828	NPC274417
Intermediate Similarity	0.8276	NPC170862
Intermediate Similarity	0.8276	NPC470046
Intermediate Similarity	0.8276	NPC470047
Intermediate Similarity	0.8261	NPC475700
Intermediate Similarity	0.8261	NPC214756
Intermediate Similarity	0.8261	NPC272075
Intermediate Similarity	0.8261	NPC474185
Intermediate Similarity	0.8261	NPC79117
Intermediate Similarity	0.8261	NPC295643
Intermediate Similarity	0.8256	NPC474955
Intermediate Similarity	0.8256	NPC477372
Intermediate Similarity	0.8256	NPC475665
Intermediate Similarity	0.8256	NPC147066
Intermediate Similarity	0.8247	NPC36321
Intermediate Similarity	0.8242	NPC273199
Intermediate Similarity	0.8242	NPC8062
Intermediate Similarity	0.8242	NPC471896
Intermediate Similarity	0.8235	NPC153987
Intermediate Similarity	0.8235	NPC44083
Intermediate Similarity	0.8229	NPC310981
Intermediate Similarity	0.8229	NPC99411
Intermediate Similarity	0.8229	NPC474327
Intermediate Similarity	0.8222	NPC224145
Intermediate Similarity	0.8211	NPC271387
Intermediate Similarity	0.8211	NPC153792
Intermediate Similarity	0.8202	NPC155011
Intermediate Similarity	0.8202	NPC474732
Intermediate Similarity	0.8202	NPC474778
Intermediate Similarity	0.8202	NPC474733
Intermediate Similarity	0.8202	NPC145879
Intermediate Similarity	0.8202	NPC31564
Intermediate Similarity	0.8202	NPC469994
Intermediate Similarity	0.8202	NPC327115
Intermediate Similarity	0.8202	NPC470051
Intermediate Similarity	0.8202	NPC470050
Intermediate Similarity	0.8182	NPC473246
Intermediate Similarity	0.8182	NPC475509
Intermediate Similarity	0.8182	NPC96095
Intermediate Similarity	0.8182	NPC320801
Intermediate Similarity	0.8172	NPC473431
Intermediate Similarity	0.8172	NPC473280
Intermediate Similarity	0.8172	NPC56525
Intermediate Similarity	0.8172	NPC473435
Intermediate Similarity	0.8172	NPC269729
Intermediate Similarity	0.8172	NPC471078
Intermediate Similarity	0.8163	NPC235889
Intermediate Similarity	0.8163	NPC228669
Intermediate Similarity	0.8163	NPC164835
Intermediate Similarity	0.8161	NPC163236
Intermediate Similarity	0.8161	NPC240302
Intermediate Similarity	0.8161	NPC193347
Intermediate Similarity	0.8152	NPC145067
Intermediate Similarity	0.8152	NPC65120
Intermediate Similarity	0.8152	NPC158030
Intermediate Similarity	0.8152	NPC4036
Intermediate Similarity	0.8152	NPC272746
Intermediate Similarity	0.8152	NPC233455
Intermediate Similarity	0.814	NPC474956
Intermediate Similarity	0.814	NPC104545
Intermediate Similarity	0.8132	NPC177141
Intermediate Similarity	0.8132	NPC477973
Intermediate Similarity	0.8132	NPC54689
Intermediate Similarity	0.8132	NPC474700
Intermediate Similarity	0.8132	NPC475049
Intermediate Similarity	0.8132	NPC215029
Intermediate Similarity	0.8132	NPC476733
Intermediate Similarity	0.8118	NPC469996
Intermediate Similarity	0.8118	NPC4827
Intermediate Similarity	0.8111	NPC167877
Intermediate Similarity	0.8111	NPC96496
Intermediate Similarity	0.8111	NPC58063
Intermediate Similarity	0.8111	NPC474684
Intermediate Similarity	0.8111	NPC477228
Intermediate Similarity	0.8111	NPC142361
Intermediate Similarity	0.8111	NPC317590
Intermediate Similarity	0.8111	NPC475740
Intermediate Similarity	0.8111	NPC136948
Intermediate Similarity	0.8105	NPC23680
Intermediate Similarity	0.8105	NPC107243
Intermediate Similarity	0.8105	NPC26413
Intermediate Similarity	0.8105	NPC151488
Intermediate Similarity	0.8105	NPC57416
Intermediate Similarity	0.81	NPC61411
Intermediate Similarity	0.809	NPC189311
Intermediate Similarity	0.809	NPC469948
Intermediate Similarity	0.809	NPC474537
Intermediate Similarity	0.809	NPC470574
Intermediate Similarity	0.809	NPC98270
Intermediate Similarity	0.8085	NPC280877
Intermediate Similarity	0.8085	NPC33473
Intermediate Similarity	0.8085	NPC476174
Intermediate Similarity	0.8081	NPC278628
Intermediate Similarity	0.8081	NPC181265
Intermediate Similarity	0.8081	NPC475571
Intermediate Similarity	0.8081	NPC231530
Intermediate Similarity	0.8081	NPC470267
Intermediate Similarity	0.8072	NPC166797
Intermediate Similarity	0.8068	NPC193198
Intermediate Similarity	0.8068	NPC245866
Intermediate Similarity	0.8068	NPC271784
Intermediate Similarity	0.8065	NPC49776
Intermediate Similarity	0.8065	NPC169343
Intermediate Similarity	0.8065	NPC152897
Intermediate Similarity	0.8065	NPC474436
Intermediate Similarity	0.8065	NPC470375
Intermediate Similarity	0.8065	NPC66429
Intermediate Similarity	0.8065	NPC63118
Intermediate Similarity	0.8065	NPC470224
Intermediate Similarity	0.8065	NPC470376
Intermediate Similarity	0.8046	NPC278459
Intermediate Similarity	0.8046	NPC162632
Intermediate Similarity	0.8046	NPC274050
Intermediate Similarity	0.8046	NPC201912
Intermediate Similarity	0.8046	NPC38350
Intermediate Similarity	0.8046	NPC263272
Intermediate Similarity	0.8046	NPC267691
Intermediate Similarity	0.8043	NPC148414
Intermediate Similarity	0.8043	NPC111585
Intermediate Similarity	0.8043	NPC198818
Intermediate Similarity	0.8043	NPC175628
Intermediate Similarity	0.8043	NPC474728
Intermediate Similarity	0.8043	NPC120840
Intermediate Similarity	0.8043	NPC113989
Intermediate Similarity	0.8043	NPC101651
Intermediate Similarity	0.8043	NPC159748
Intermediate Similarity	0.8043	NPC85173
Intermediate Similarity	0.8023	NPC231431
Intermediate Similarity	0.8023	NPC477371
Intermediate Similarity	0.8023	NPC476177
Intermediate Similarity	0.8022	NPC80335
Intermediate Similarity	0.8022	NPC246708
Intermediate Similarity	0.8022	NPC40552
Intermediate Similarity	0.8022	NPC328313
Intermediate Similarity	0.8022	NPC294480
Intermediate Similarity	0.8021	NPC471582
Intermediate Similarity	0.8021	NPC235464
Intermediate Similarity	0.8021	NPC166745
Intermediate Similarity	0.8021	NPC197386
Intermediate Similarity	0.8021	NPC471966

Drug Structure

NPD7513 OpenBabel08211712022D 33 37 0 0 1 0 0 0 0 0999 V2000 -6.1223 2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6632 1.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8200 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 1.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 0.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9132 -1.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9572 -1.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -0.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3879 2.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5409 2.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 -0.1186 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3035 -0.5244 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.3884 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8467 -0.4888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6940 0.9786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8472 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3475 -0.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 1.4678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1130 2.9522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 -1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 31 2 0 0 0 0 24 12 1 1 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 30 1 6 0 0 0 26 29 1 6 0 0 0 27 30 1 6 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 33 1 0 0 0 0 29 2 1 6 0 0 0 30 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DIB016487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	114819
ChEBI
CAS Number

Drug Properties

Molecular Weight	454.34
ALogP	0.9332
MLogP	4.43
XLogP	8.503
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	43.37
RO5 Violation	1