NPASS drugs

Drug Information

Drug ID:	NPD4752
Drug Name:
Molecular Formula:	C21H30O4
Canonical SMILES:	COC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC1=CCOC1=O)C
Standard InCHI:	InChI=1S/C21H30O4/c1-14-6-9-17-20(2,11-5-12-21(17,3)19(23)24-4)16(14)8-7-15-10-13-25-18(15)22/h10,16-17H,1,5-9,11-13H2,2-4H3/t16-,17+,20+,21-/m0/s1
Standard InCHIKey:	WTKBZJAWPZXKJU-NLEAXPPASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4752

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	117
0.1-0.2	694
0.2-0.3	2802
0.3-0.4	7345
0.4-0.5	9219
0.5-0.6	5061
0.6-0.7	4242
0.7-0.8	1246
0.8-0.85	120
0.85-0.9	35
0.9-0.95	7
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	1.0	NPC200513
High Similarity	0.962	NPC65661
High Similarity	0.9375	NPC189311
High Similarity	0.9375	NPC86316
High Similarity	0.9375	NPC106416
High Similarity	0.9157	NPC174342
High Similarity	0.9048	NPC51486
High Similarity	0.9036	NPC226863
High Similarity	0.9012	NPC149869
High Similarity	0.8941	NPC477783
High Similarity	0.8929	NPC251528
High Similarity	0.8929	NPC5509
High Similarity	0.8889	NPC22611
High Similarity	0.8875	NPC229584
High Similarity	0.8875	NPC14203
High Similarity	0.8875	NPC40228
High Similarity	0.8846	NPC316500
High Similarity	0.8837	NPC139692
High Similarity	0.8824	NPC477782
High Similarity	0.881	NPC472302
High Similarity	0.878	NPC475100
High Similarity	0.8721	NPC472814
High Similarity	0.8721	NPC177037
High Similarity	0.8675	NPC30984
High Similarity	0.8659	NPC193198
High Similarity	0.8636	NPC209355
High Similarity	0.8621	NPC475657
High Similarity	0.8605	NPC8062
High Similarity	0.8605	NPC101651
High Similarity	0.8605	NPC159748
High Similarity	0.8554	NPC30486
High Similarity	0.8554	NPC71626
High Similarity	0.8539	NPC242848
High Similarity	0.8539	NPC234993
High Similarity	0.8539	NPC319692
High Similarity	0.8539	NPC325960
High Similarity	0.8539	NPC134072
High Similarity	0.8537	NPC186276
High Similarity	0.8537	NPC94200
High Similarity	0.8523	NPC84893
High Similarity	0.8519	NPC195424
High Similarity	0.8506	NPC65513
High Similarity	0.85	NPC198240
High Similarity	0.85	NPC471220
Intermediate Similarity	0.8488	NPC168131
Intermediate Similarity	0.8462	NPC20025
Intermediate Similarity	0.8444	NPC475709
Intermediate Similarity	0.8427	NPC33473
Intermediate Similarity	0.8427	NPC293052
Intermediate Similarity	0.8415	NPC282293
Intermediate Similarity	0.8409	NPC472303
Intermediate Similarity	0.8409	NPC115021
Intermediate Similarity	0.8395	NPC150646
Intermediate Similarity	0.8391	NPC471818
Intermediate Similarity	0.8391	NPC220454
Intermediate Similarity	0.8391	NPC212679
Intermediate Similarity	0.8391	NPC469595
Intermediate Similarity	0.8375	NPC189206
Intermediate Similarity	0.8375	NPC61952
Intermediate Similarity	0.8353	NPC220478
Intermediate Similarity	0.8333	NPC29952
Intermediate Similarity	0.8333	NPC318515
Intermediate Similarity	0.8315	NPC477130
Intermediate Similarity	0.8315	NPC477129
Intermediate Similarity	0.8315	NPC476415
Intermediate Similarity	0.8313	NPC178676
Intermediate Similarity	0.8313	NPC142683
Intermediate Similarity	0.8295	NPC470113
Intermediate Similarity	0.8295	NPC289479
Intermediate Similarity	0.8276	NPC284561
Intermediate Similarity	0.8272	NPC59436
Intermediate Similarity	0.8272	NPC128276
Intermediate Similarity	0.8261	NPC471413
Intermediate Similarity	0.8256	NPC477228
Intermediate Similarity	0.8256	NPC312561
Intermediate Similarity	0.825	NPC27205
Intermediate Similarity	0.825	NPC4509
Intermediate Similarity	0.8242	NPC38530
Intermediate Similarity	0.8242	NPC474343
Intermediate Similarity	0.8242	NPC204054
Intermediate Similarity	0.8242	NPC84335
Intermediate Similarity	0.8242	NPC476768
Intermediate Similarity	0.8242	NPC257726
Intermediate Similarity	0.8235	NPC2709
Intermediate Similarity	0.8235	NPC474013
Intermediate Similarity	0.8222	NPC295347
Intermediate Similarity	0.8214	NPC477124
Intermediate Similarity	0.8214	NPC118423
Intermediate Similarity	0.8214	NPC311070
Intermediate Similarity	0.8214	NPC472440
Intermediate Similarity	0.8205	NPC257618
Intermediate Similarity	0.8202	NPC472871
Intermediate Similarity	0.8193	NPC90055
Intermediate Similarity	0.8182	NPC232426
Intermediate Similarity	0.8182	NPC476437
Intermediate Similarity	0.8182	NPC476369
Intermediate Similarity	0.8182	NPC281942
Intermediate Similarity	0.8172	NPC471412
Intermediate Similarity	0.8161	NPC472870
Intermediate Similarity	0.8161	NPC215831
Intermediate Similarity	0.8161	NPC477128
Intermediate Similarity	0.8152	NPC98868
Intermediate Similarity	0.8148	NPC472300
Intermediate Similarity	0.8148	NPC57744
Intermediate Similarity	0.814	NPC131813
Intermediate Similarity	0.814	NPC168248
Intermediate Similarity	0.8118	NPC19849
Intermediate Similarity	0.8118	NPC472864
Intermediate Similarity	0.8118	NPC248758
Intermediate Similarity	0.8118	NPC474359
Intermediate Similarity	0.8118	NPC96055
Intermediate Similarity	0.8111	NPC476596
Intermediate Similarity	0.8111	NPC470697
Intermediate Similarity	0.8111	NPC148463
Intermediate Similarity	0.8095	NPC471218
Intermediate Similarity	0.8095	NPC268122
Intermediate Similarity	0.809	NPC303697
Intermediate Similarity	0.809	NPC473944
Intermediate Similarity	0.809	NPC141831
Intermediate Similarity	0.809	NPC72845
Intermediate Similarity	0.8085	NPC162973
Intermediate Similarity	0.8068	NPC288699
Intermediate Similarity	0.8068	NPC50488
Intermediate Similarity	0.8068	NPC73995
Intermediate Similarity	0.8068	NPC177141
Intermediate Similarity	0.8068	NPC66344
Intermediate Similarity	0.8068	NPC474396
Intermediate Similarity	0.8068	NPC285982
Intermediate Similarity	0.8065	NPC477720
Intermediate Similarity	0.8065	NPC476767
Intermediate Similarity	0.8065	NPC474012
Intermediate Similarity	0.8065	NPC201406
Intermediate Similarity	0.8065	NPC476299
Intermediate Similarity	0.8065	NPC117685
Intermediate Similarity	0.8049	NPC184737
Intermediate Similarity	0.8049	NPC239098
Intermediate Similarity	0.8043	NPC208094
Intermediate Similarity	0.8043	NPC110937
Intermediate Similarity	0.8043	NPC253826
Intermediate Similarity	0.8043	NPC2049
Intermediate Similarity	0.8025	NPC473223
Intermediate Similarity	0.8025	NPC40353
Intermediate Similarity	0.8023	NPC177932
Intermediate Similarity	0.8023	NPC110405
Intermediate Similarity	0.8023	NPC472442
Intermediate Similarity	0.8023	NPC323765
Intermediate Similarity	0.8022	NPC183012
Intermediate Similarity	0.8	NPC166346
Intermediate Similarity	0.8	NPC222358
Intermediate Similarity	0.8	NPC474976
Intermediate Similarity	0.8	NPC166797
Intermediate Similarity	0.8	NPC474193
Intermediate Similarity	0.8	NPC476416
Intermediate Similarity	0.8	NPC474790
Intermediate Similarity	0.8	NPC112009
Intermediate Similarity	0.8	NPC12283
Intermediate Similarity	0.8	NPC205034
Intermediate Similarity	0.8	NPC180204
Intermediate Similarity	0.8	NPC476598
Intermediate Similarity	0.8	NPC97913
Intermediate Similarity	0.8	NPC162615
Intermediate Similarity	0.8	NPC151722
Intermediate Similarity	0.8	NPC152778
Intermediate Similarity	0.8	NPC476597
Intermediate Similarity	0.7979	NPC168319
Intermediate Similarity	0.7979	NPC194028
Intermediate Similarity	0.7979	NPC63249
Intermediate Similarity	0.7979	NPC303559
Intermediate Similarity	0.7979	NPC310981
Intermediate Similarity	0.7978	NPC310479
Intermediate Similarity	0.7978	NPC472866
Intermediate Similarity	0.7978	NPC475965
Intermediate Similarity	0.7978	NPC474842
Intermediate Similarity	0.7978	NPC161638
Intermediate Similarity	0.7978	NPC182136
Intermediate Similarity	0.7978	NPC469372
Intermediate Similarity	0.7978	NPC152467
Intermediate Similarity	0.7976	NPC42470
Intermediate Similarity	0.7976	NPC471325
Intermediate Similarity	0.7976	NPC475665
Intermediate Similarity	0.7957	NPC252295
Intermediate Similarity	0.7957	NPC316598
Intermediate Similarity	0.7957	NPC108368
Intermediate Similarity	0.7957	NPC57079
Intermediate Similarity	0.7955	NPC93411
Intermediate Similarity	0.7955	NPC472809
Intermediate Similarity	0.7955	NPC472810
Intermediate Similarity	0.7955	NPC104560
Intermediate Similarity	0.7952	NPC327674
Intermediate Similarity	0.7952	NPC471299
Intermediate Similarity	0.7952	NPC178277
Intermediate Similarity	0.7935	NPC112654
Intermediate Similarity	0.7935	NPC470801
Intermediate Similarity	0.7935	NPC307164
Intermediate Similarity	0.7931	NPC195640
Intermediate Similarity	0.7931	NPC186975
Intermediate Similarity	0.7931	NPC472869
Intermediate Similarity	0.7931	NPC474062
Intermediate Similarity	0.7927	NPC187568
Intermediate Similarity	0.7927	NPC41780

Drug Structure

NPD4752 OpenBabel08211705272D 25 27 0 0 1 0 0 0 0 0999 V2000 -2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -3.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4128 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4128 -1.7024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2788 -1.2024 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 -2.0685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -2.9345 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 14 2 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 1 0 0 0 17 20 1 1 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 2 1 1 0 0 0 21 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DPR000062
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	161721
ChEBI
CAS Number

Drug Properties

Molecular Weight	346.21
ALogP	1.4712
MLogP	3.33
XLogP	4.914
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	52.6
RO5 Violation	0