NPASS drugs

Drug Information

Drug ID:	NPD5537
Drug Name:
Molecular Formula:	C23H24O8
Canonical SMILES:	COC[C@H]1OC(=O)c2c3[C@@]1(C)C1=C(C(=O)c3oc2)[C@H]2[C@@](C[C@H]1OC(=O)C)(C)C(=O)CC2
Standard InCHI:	InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
Standard InCHIKey:	QDLHCMPXEPAAMD-QAIWCSMKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5537

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	327
0.1-0.2	1250
0.2-0.3	2420
0.3-0.4	4997
0.4-0.5	8085
0.5-0.6	6190
0.6-0.7	6306
0.7-0.8	1148
0.8-0.85	154
0.85-0.9	12
0.9-0.95	0
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	1.0	NPC333139
High Similarity	0.8974	NPC472786
High Similarity	0.8854	NPC472785
High Similarity	0.8827	NPC473766
High Similarity	0.8827	NPC473753
High Similarity	0.8662	NPC472787
High Similarity	0.8625	NPC472283
High Similarity	0.8616	NPC75310
High Similarity	0.8608	NPC475777
High Similarity	0.8581	NPC62799
High Similarity	0.8571	NPC473368
High Similarity	0.8537	NPC475779
High Similarity	0.8526	NPC224418
Intermediate Similarity	0.8485	NPC270312
Intermediate Similarity	0.8476	NPC472664
Intermediate Similarity	0.8476	NPC56358
Intermediate Similarity	0.8462	NPC472665
Intermediate Similarity	0.8457	NPC477403
Intermediate Similarity	0.8447	NPC60973
Intermediate Similarity	0.8405	NPC191828
Intermediate Similarity	0.8405	NPC305016
Intermediate Similarity	0.8402	NPC167340
Intermediate Similarity	0.8395	NPC81405
Intermediate Similarity	0.8395	NPC286722
Intermediate Similarity	0.8387	NPC205071
Intermediate Similarity	0.8383	NPC302392
Intermediate Similarity	0.8383	NPC44602
Intermediate Similarity	0.8365	NPC159927
Intermediate Similarity	0.8365	NPC469335
Intermediate Similarity	0.8365	NPC46551
Intermediate Similarity	0.8354	NPC19747
Intermediate Similarity	0.8354	NPC470939
Intermediate Similarity	0.8354	NPC197596
Intermediate Similarity	0.8354	NPC69028
Intermediate Similarity	0.8344	NPC237155
Intermediate Similarity	0.8344	NPC473473
Intermediate Similarity	0.8344	NPC140952
Intermediate Similarity	0.8344	NPC233763
Intermediate Similarity	0.8344	NPC475295
Intermediate Similarity	0.8344	NPC262198
Intermediate Similarity	0.8333	NPC263265
Intermediate Similarity	0.8333	NPC209364
Intermediate Similarity	0.8333	NPC84479
Intermediate Similarity	0.8323	NPC472895
Intermediate Similarity	0.8313	NPC121995
Intermediate Similarity	0.8303	NPC292389
Intermediate Similarity	0.8303	NPC469338
Intermediate Similarity	0.8302	NPC211625
Intermediate Similarity	0.8293	NPC287559
Intermediate Similarity	0.8293	NPC477402
Intermediate Similarity	0.8293	NPC25255
Intermediate Similarity	0.8272	NPC44675
Intermediate Similarity	0.8272	NPC214541
Intermediate Similarity	0.8263	NPC476224
Intermediate Similarity	0.8263	NPC476850
Intermediate Similarity	0.8263	NPC476861
Intermediate Similarity	0.8253	NPC470940
Intermediate Similarity	0.8253	NPC476857
Intermediate Similarity	0.8253	NPC469849
Intermediate Similarity	0.8253	NPC276551
Intermediate Similarity	0.8253	NPC476856
Intermediate Similarity	0.8253	NPC261184
Intermediate Similarity	0.8253	NPC123088
Intermediate Similarity	0.8253	NPC476858
Intermediate Similarity	0.8253	NPC276735
Intermediate Similarity	0.8253	NPC476860
Intermediate Similarity	0.8246	NPC478177
Intermediate Similarity	0.8242	NPC188649
Intermediate Similarity	0.8242	NPC6326
Intermediate Similarity	0.8242	NPC193798
Intermediate Similarity	0.8228	NPC475864
Intermediate Similarity	0.8221	NPC107646
Intermediate Similarity	0.8221	NPC126723
Intermediate Similarity	0.8214	NPC327922
Intermediate Similarity	0.8214	NPC475109
Intermediate Similarity	0.8214	NPC298071
Intermediate Similarity	0.8204	NPC478178
Intermediate Similarity	0.8204	NPC23387
Intermediate Similarity	0.8204	NPC470875
Intermediate Similarity	0.8193	NPC14499
Intermediate Similarity	0.8193	NPC475039
Intermediate Similarity	0.8193	NPC477405
Intermediate Similarity	0.8193	NPC285567
Intermediate Similarity	0.8193	NPC663
Intermediate Similarity	0.8193	NPC476035
Intermediate Similarity	0.8193	NPC224394
Intermediate Similarity	0.8193	NPC88841
Intermediate Similarity	0.8193	NPC288602
Intermediate Similarity	0.8187	NPC474270
Intermediate Similarity	0.8187	NPC475904
Intermediate Similarity	0.8187	NPC329180
Intermediate Similarity	0.8182	NPC475381
Intermediate Similarity	0.8182	NPC177262
Intermediate Similarity	0.8176	NPC469848
Intermediate Similarity	0.8171	NPC36655
Intermediate Similarity	0.8171	NPC167142
Intermediate Similarity	0.8171	NPC261597
Intermediate Similarity	0.8165	NPC195920
Intermediate Similarity	0.8165	NPC37488
Intermediate Similarity	0.816	NPC469336
Intermediate Similarity	0.816	NPC264943
Intermediate Similarity	0.816	NPC469850
Intermediate Similarity	0.8155	NPC476853
Intermediate Similarity	0.8155	NPC173516
Intermediate Similarity	0.8155	NPC478179
Intermediate Similarity	0.8155	NPC472784
Intermediate Similarity	0.815	NPC233978
Intermediate Similarity	0.8137	NPC196864
Intermediate Similarity	0.8137	NPC477404
Intermediate Similarity	0.8133	NPC329938
Intermediate Similarity	0.8133	NPC5079
Intermediate Similarity	0.8133	NPC18986
Intermediate Similarity	0.8133	NPC263432
Intermediate Similarity	0.8133	NPC68848
Intermediate Similarity	0.8129	NPC236004
Intermediate Similarity	0.8129	NPC469576
Intermediate Similarity	0.8125	NPC471618
Intermediate Similarity	0.8125	NPC474255
Intermediate Similarity	0.8125	NPC474220
Intermediate Similarity	0.8121	NPC474932
Intermediate Similarity	0.811	NPC104736
Intermediate Similarity	0.811	NPC41880
Intermediate Similarity	0.811	NPC469485
Intermediate Similarity	0.811	NPC204663
Intermediate Similarity	0.8107	NPC471397
Intermediate Similarity	0.8101	NPC86935
Intermediate Similarity	0.8098	NPC114880
Intermediate Similarity	0.8098	NPC178932
Intermediate Similarity	0.8095	NPC132054
Intermediate Similarity	0.8089	NPC473152
Intermediate Similarity	0.8086	NPC116717
Intermediate Similarity	0.8084	NPC234660
Intermediate Similarity	0.8084	NPC469846
Intermediate Similarity	0.8084	NPC51568
Intermediate Similarity	0.8084	NPC283209
Intermediate Similarity	0.8081	NPC469633
Intermediate Similarity	0.8077	NPC18904
Intermediate Similarity	0.8077	NPC473681
Intermediate Similarity	0.8077	NPC61157
Intermediate Similarity	0.8077	NPC218204
Intermediate Similarity	0.8072	NPC472653
Intermediate Similarity	0.8065	NPC220094
Intermediate Similarity	0.8063	NPC474317
Intermediate Similarity	0.8063	NPC71821
Intermediate Similarity	0.8061	NPC304692
Intermediate Similarity	0.8061	NPC187149
Intermediate Similarity	0.8061	NPC173544
Intermediate Similarity	0.8061	NPC195131
Intermediate Similarity	0.8049	NPC281258
Intermediate Similarity	0.8047	NPC472774
Intermediate Similarity	0.8047	NPC472282
Intermediate Similarity	0.8047	NPC472775
Intermediate Similarity	0.8038	NPC110305
Intermediate Similarity	0.8038	NPC470741
Intermediate Similarity	0.8037	NPC246164
Intermediate Similarity	0.8037	NPC44577
Intermediate Similarity	0.8037	NPC476201
Intermediate Similarity	0.8024	NPC472771
Intermediate Similarity	0.8024	NPC82851
Intermediate Similarity	0.8024	NPC117986
Intermediate Similarity	0.8023	NPC94763
Intermediate Similarity	0.8012	NPC475967
Intermediate Similarity	0.8012	NPC116639
Intermediate Similarity	0.8012	NPC294512
Intermediate Similarity	0.8012	NPC474611
Intermediate Similarity	0.8	NPC160651
Intermediate Similarity	0.8	NPC473607
Intermediate Similarity	0.7989	NPC295914
Intermediate Similarity	0.7988	NPC149945
Intermediate Similarity	0.7987	NPC142113
Intermediate Similarity	0.7977	NPC475080
Intermediate Similarity	0.7976	NPC165218
Intermediate Similarity	0.7976	NPC476197
Intermediate Similarity	0.7976	NPC39986
Intermediate Similarity	0.7976	NPC472773
Intermediate Similarity	0.7976	NPC472780
Intermediate Similarity	0.7976	NPC472783
Intermediate Similarity	0.7976	NPC134254
Intermediate Similarity	0.7976	NPC302369
Intermediate Similarity	0.7975	NPC272590
Intermediate Similarity	0.7975	NPC18135
Intermediate Similarity	0.7975	NPC240214
Intermediate Similarity	0.7964	NPC335761
Intermediate Similarity	0.7963	NPC192069
Intermediate Similarity	0.7953	NPC88593
Intermediate Similarity	0.7952	NPC195954
Intermediate Similarity	0.7952	NPC45101
Intermediate Similarity	0.7952	NPC472778
Intermediate Similarity	0.7952	NPC88007
Intermediate Similarity	0.7952	NPC472772
Intermediate Similarity	0.7952	NPC472776
Intermediate Similarity	0.7952	NPC249021
Intermediate Similarity	0.7952	NPC469847
Intermediate Similarity	0.7952	NPC472777
Intermediate Similarity	0.795	NPC470941
Intermediate Similarity	0.795	NPC221809
Intermediate Similarity	0.7949	NPC236532
Intermediate Similarity	0.7941	NPC472651
Intermediate Similarity	0.7941	NPC472764
Intermediate Similarity	0.7941	NPC279768

Drug Structure

NPD5537 OpenBabel08211708292D 31 35 0 0 1 0 0 0 0 0999 V2000 -1.3965 3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4889 0.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -2.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 2.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -1.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -0.0992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8132 1.0066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1179 0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 0.5258 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3128 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 0.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 0.7422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8215 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1887 3.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6162 1.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2206 -1.7268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 -1.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -2.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 1.6866 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 10 1 0 0 0 0 4 28 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 11 2 0 0 0 0 8 29 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 24 2 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 6 0 0 0 13 18 1 0 0 0 0 13 30 1 1 0 0 0 14 22 1 0 0 0 0 14 25 2 0 0 0 0 15 23 1 1 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 29 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 2 1 6 0 0 0 23 3 1 6 0 0 0 M END $$$$

External Identifiers

TTD	DNC001514
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	312145
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.15
ALogP	-0.1521
MLogP	3.11
XLogP	-0.375
HDA	7
HBD	0
Rotatable Bonds	8
TPSA	109.11
RO5 Violation	0