NPASS drugs

Drug Information

Drug ID:	NPD6798
Drug Name:	BM-13.1188
Molecular Formula:	C27H30O4
Canonical SMILES:	COc1ccccc1CCCCCC(C(=O)O)Oc1ccc(cc1)Cc1ccccc1
Standard InCHI:	InChI=1S/C27H30O4/c1-30-25-14-9-8-13-23(25)12-6-3-7-15-26(27(28)29)31-24-18-16-22(17-19-24)20-21-10-4-2-5-11-21/h2,4-5,8-11,13-14,16-19,26H,3,6-7,12,15,20H2,1H3,(H,28,29)
Standard InCHIKey:	OPJJDESFQQIJNX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6798

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	194
0.1-0.2	835
0.2-0.3	1863
0.3-0.4	4636
0.4-0.5	8877
0.5-0.6	2726
0.6-0.7	6345
0.7-0.8	5365
0.8-0.85	47
0.85-0.9	2
0.9-0.95	0
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	0.8699	NPC51345
High Similarity	0.85	NPC160378
Intermediate Similarity	0.8462	NPC89630
Intermediate Similarity	0.8421	NPC241354
Intermediate Similarity	0.8385	NPC14141
Intermediate Similarity	0.8346	NPC217431
Intermediate Similarity	0.8333	NPC471068
Intermediate Similarity	0.8333	NPC471069
Intermediate Similarity	0.8281	NPC264976
Intermediate Similarity	0.8273	NPC471072
Intermediate Similarity	0.8273	NPC471070
Intermediate Similarity	0.8273	NPC471071
Intermediate Similarity	0.8261	NPC64230
Intermediate Similarity	0.8261	NPC71638
Intermediate Similarity	0.8244	NPC473942
Intermediate Similarity	0.8219	NPC300329
Intermediate Similarity	0.8214	NPC289690
Intermediate Similarity	0.8214	NPC288452
Intermediate Similarity	0.8209	NPC226661
Intermediate Similarity	0.8163	NPC295650
Intermediate Similarity	0.816	NPC48525
Intermediate Similarity	0.8151	NPC259576
Intermediate Similarity	0.8151	NPC221091
Intermediate Similarity	0.8151	NPC477941
Intermediate Similarity	0.8148	NPC238309
Intermediate Similarity	0.8143	NPC284409
Intermediate Similarity	0.8134	NPC473993
Intermediate Similarity	0.812	NPC280767
Intermediate Similarity	0.812	NPC88403
Intermediate Similarity	0.8116	NPC300776
Intermediate Similarity	0.8116	NPC5310
Intermediate Similarity	0.8116	NPC176814
Intermediate Similarity	0.8116	NPC4982
Intermediate Similarity	0.8116	NPC68779
Intermediate Similarity	0.8116	NPC34456
Intermediate Similarity	0.8112	NPC304956
Intermediate Similarity	0.8099	NPC184053
Intermediate Similarity	0.8088	NPC2989
Intermediate Similarity	0.8077	NPC474874
Intermediate Similarity	0.8065	NPC234639
Intermediate Similarity	0.8062	NPC293424
Intermediate Similarity	0.8056	NPC258671
Intermediate Similarity	0.8056	NPC53884
Intermediate Similarity	0.8043	NPC202743
Intermediate Similarity	0.8029	NPC108553
Intermediate Similarity	0.8028	NPC38473
Intermediate Similarity	0.8028	NPC29599
Intermediate Similarity	0.8	NPC90431
Intermediate Similarity	0.8	NPC223807
Intermediate Similarity	0.7987	NPC223006
Intermediate Similarity	0.7987	NPC474656
Intermediate Similarity	0.7987	NPC134047
Intermediate Similarity	0.7987	NPC173729
Intermediate Similarity	0.7987	NPC272750
Intermediate Similarity	0.7986	NPC473054
Intermediate Similarity	0.7985	NPC53305
Intermediate Similarity	0.7985	NPC3221
Intermediate Similarity	0.7985	NPC257589
Intermediate Similarity	0.7972	NPC253722
Intermediate Similarity	0.7972	NPC31751
Intermediate Similarity	0.7972	NPC253481
Intermediate Similarity	0.7971	NPC269421
Intermediate Similarity	0.7971	NPC173034
Intermediate Similarity	0.7959	NPC287294
Intermediate Similarity	0.7958	NPC71903
Intermediate Similarity	0.7956	NPC475102
Intermediate Similarity	0.7956	NPC137427
Intermediate Similarity	0.7956	NPC65935
Intermediate Similarity	0.7956	NPC319282
Intermediate Similarity	0.7956	NPC275724
Intermediate Similarity	0.7956	NPC311419
Intermediate Similarity	0.7956	NPC244246
Intermediate Similarity	0.7956	NPC123196
Intermediate Similarity	0.7956	NPC215941
Intermediate Similarity	0.7953	NPC109241
Intermediate Similarity	0.7947	NPC165483
Intermediate Similarity	0.7945	NPC221383
Intermediate Similarity	0.7945	NPC283081
Intermediate Similarity	0.7945	NPC299090
Intermediate Similarity	0.7945	NPC143892
Intermediate Similarity	0.7941	NPC222572
Intermediate Similarity	0.7941	NPC2596
Intermediate Similarity	0.7941	NPC87224
Intermediate Similarity	0.7939	NPC193193
Intermediate Similarity	0.7939	NPC31314
Intermediate Similarity	0.7933	NPC160882
Intermediate Similarity	0.7929	NPC113295
Intermediate Similarity	0.7926	NPC474476
Intermediate Similarity	0.7926	NPC92207
Intermediate Similarity	0.7926	NPC127937
Intermediate Similarity	0.7923	NPC311091
Intermediate Similarity	0.7923	NPC152159
Intermediate Similarity	0.7923	NPC471033
Intermediate Similarity	0.7923	NPC205502
Intermediate Similarity	0.7922	NPC144557
Intermediate Similarity	0.792	NPC259554
Intermediate Similarity	0.792	NPC474272
Intermediate Similarity	0.7914	NPC155209
Intermediate Similarity	0.7914	NPC168799
Intermediate Similarity	0.7908	NPC301089
Intermediate Similarity	0.7907	NPC19290
Intermediate Similarity	0.7905	NPC103116
Intermediate Similarity	0.7902	NPC170812
Intermediate Similarity	0.7902	NPC100675
Intermediate Similarity	0.7902	NPC183642
Intermediate Similarity	0.7902	NPC155552
Intermediate Similarity	0.7902	NPC310370
Intermediate Similarity	0.7899	NPC29734
Intermediate Similarity	0.7899	NPC198388
Intermediate Similarity	0.7891	NPC122828
Intermediate Similarity	0.7891	NPC176869
Intermediate Similarity	0.7891	NPC476182
Intermediate Similarity	0.7891	NPC44721
Intermediate Similarity	0.7891	NPC3779
Intermediate Similarity	0.7891	NPC211466
Intermediate Similarity	0.7891	NPC472918
Intermediate Similarity	0.7891	NPC40086
Intermediate Similarity	0.7887	NPC265335
Intermediate Similarity	0.7886	NPC473855
Intermediate Similarity	0.7881	NPC473241
Intermediate Similarity	0.7872	NPC266245
Intermediate Similarity	0.7862	NPC471028
Intermediate Similarity	0.7862	NPC473090
Intermediate Similarity	0.7857	NPC112418
Intermediate Similarity	0.7852	NPC475890
Intermediate Similarity	0.7852	NPC475718
Intermediate Similarity	0.7847	NPC31081
Intermediate Similarity	0.7847	NPC245219
Intermediate Similarity	0.7843	NPC209473
Intermediate Similarity	0.7843	NPC329743
Intermediate Similarity	0.7842	NPC119985
Intermediate Similarity	0.7842	NPC18074
Intermediate Similarity	0.7842	NPC61
Intermediate Similarity	0.7842	NPC25581
Intermediate Similarity	0.7842	NPC280476
Intermediate Similarity	0.7842	NPC5419
Intermediate Similarity	0.7838	NPC474556
Intermediate Similarity	0.7836	NPC244876
Intermediate Similarity	0.7836	NPC76465
Intermediate Similarity	0.7836	NPC38761
Intermediate Similarity	0.7836	NPC279379
Intermediate Similarity	0.7832	NPC312881
Intermediate Similarity	0.7829	NPC296526
Intermediate Similarity	0.7826	NPC282230
Intermediate Similarity	0.7826	NPC183348
Intermediate Similarity	0.7826	NPC113098
Intermediate Similarity	0.7826	NPC172673
Intermediate Similarity	0.7823	NPC1065
Intermediate Similarity	0.7823	NPC20360
Intermediate Similarity	0.782	NPC177291
Intermediate Similarity	0.782	NPC194416
Intermediate Similarity	0.7817	NPC155963
Intermediate Similarity	0.7815	NPC244250
Intermediate Similarity	0.7815	NPC20907
Intermediate Similarity	0.781	NPC110313
Intermediate Similarity	0.781	NPC201419
Intermediate Similarity	0.781	NPC219923
Intermediate Similarity	0.7808	NPC470216
Intermediate Similarity	0.7806	NPC471745
Intermediate Similarity	0.7801	NPC476018
Intermediate Similarity	0.7801	NPC475029
Intermediate Similarity	0.78	NPC262039
Intermediate Similarity	0.78	NPC278476
Intermediate Similarity	0.78	NPC56635
Intermediate Similarity	0.78	NPC319910
Intermediate Similarity	0.78	NPC262038
Intermediate Similarity	0.78	NPC254412
Intermediate Similarity	0.7795	NPC233238
Intermediate Similarity	0.7794	NPC90128
Intermediate Similarity	0.7794	NPC213552
Intermediate Similarity	0.7794	NPC84076
Intermediate Similarity	0.7794	NPC304630
Intermediate Similarity	0.7794	NPC134431
Intermediate Similarity	0.7794	NPC120225
Intermediate Similarity	0.7794	NPC303680
Intermediate Similarity	0.7794	NPC156854
Intermediate Similarity	0.7794	NPC17837
Intermediate Similarity	0.7793	NPC229916
Intermediate Similarity	0.7792	NPC471744
Intermediate Similarity	0.7792	NPC53889
Intermediate Similarity	0.7792	NPC310399
Intermediate Similarity	0.7792	NPC73422
Intermediate Similarity	0.7786	NPC101503
Intermediate Similarity	0.7786	NPC19719
Intermediate Similarity	0.7786	NPC477280
Intermediate Similarity	0.7786	NPC477281
Intermediate Similarity	0.7786	NPC469449
Intermediate Similarity	0.7786	NPC475468
Intermediate Similarity	0.7785	NPC107197
Intermediate Similarity	0.7785	NPC100818
Intermediate Similarity	0.7785	NPC229882
Intermediate Similarity	0.7785	NPC158635
Intermediate Similarity	0.7778	NPC114179
Intermediate Similarity	0.7778	NPC152771
Intermediate Similarity	0.7778	NPC326187
Intermediate Similarity	0.7778	NPC221798
Intermediate Similarity	0.7778	NPC166137
Intermediate Similarity	0.7778	NPC68324
Intermediate Similarity	0.7778	NPC40920
Intermediate Similarity	0.7778	NPC287286

Drug Structure

NPD6798 OpenBabel08211710072D 32 34 0 0 1 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 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 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 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 3.4641 2.0000 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 0.8660 -1.5000 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 10.3923 5.0000 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 1.7321 0.0000 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 4.3301 1.5000 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 5.0000 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 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 5.0000 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 7.7942 4.5000 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 6.0622 3.5000 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 5.1962 2.0000 0.0000 C 0 0 3 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 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 7.7942 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 23 2 0 0 0 0 14 25 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007812
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.21
ALogP	-1.2362
MLogP	3.99
XLogP	10.101
HDA	2
HBD	1
Rotatable Bonds	14
TPSA	55.76
RO5 Violation	2