NPASS drugs

Drug Information

Drug ID:	NPD1700
Drug Name:
Molecular Formula:	C15H18O7
Canonical SMILES:	O=C1OC2[C@H](C1[C@]1(O)C[C@@H]3[C@]4([C@@]1([C@@H]2OC4=O)C)O3)C(O)(C)C
Standard InCHI:	InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7?,8?,9-,13-,14-,15+/m1/s1
Standard InCHIKey:	RYEFFICCPKWYML-TZWFEERXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1700

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	279
0.1-0.2	2428
0.2-0.3	5907
0.3-0.4	10611
0.4-0.5	5161
0.5-0.6	4458
0.6-0.7	1846
0.7-0.8	187
0.8-0.85	8
0.85-0.9	5
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	0.8969	NPC253995
High Similarity	0.8679	NPC470115
High Similarity	0.8679	NPC470116
High Similarity	0.8586	NPC211087
High Similarity	0.8542	NPC474065
Intermediate Similarity	0.8416	NPC259654
Intermediate Similarity	0.8416	NPC298266
Intermediate Similarity	0.835	NPC473526
Intermediate Similarity	0.835	NPC473701
Intermediate Similarity	0.8091	NPC475490
Intermediate Similarity	0.802	NPC116683
Intermediate Similarity	0.8	NPC477495
Intermediate Similarity	0.8	NPC291310
Intermediate Similarity	0.798	NPC216137
Intermediate Similarity	0.7864	NPC476294
Intermediate Similarity	0.7857	NPC191221
Intermediate Similarity	0.7857	NPC471221
Intermediate Similarity	0.783	NPC100078
Intermediate Similarity	0.783	NPC88469
Intermediate Similarity	0.781	NPC213528
Intermediate Similarity	0.781	NPC244969
Intermediate Similarity	0.7757	NPC166079
Intermediate Similarity	0.7757	NPC306776
Intermediate Similarity	0.7748	NPC97002
Intermediate Similarity	0.7745	NPC17336
Intermediate Similarity	0.7736	NPC471253
Intermediate Similarity	0.7723	NPC476189
Intermediate Similarity	0.7708	NPC157328
Intermediate Similarity	0.77	NPC477433
Intermediate Similarity	0.77	NPC477442
Intermediate Similarity	0.77	NPC477444
Intermediate Similarity	0.7677	NPC476435
Intermediate Similarity	0.7677	NPC226491
Intermediate Similarity	0.7677	NPC477614
Intermediate Similarity	0.7653	NPC474215
Intermediate Similarity	0.7653	NPC475729
Intermediate Similarity	0.7647	NPC217567
Intermediate Similarity	0.7647	NPC470424
Intermediate Similarity	0.7647	NPC76136
Intermediate Similarity	0.7647	NPC329713
Intermediate Similarity	0.7642	NPC471254
Intermediate Similarity	0.7629	NPC65133
Intermediate Similarity	0.7629	NPC475689
Intermediate Similarity	0.7624	NPC474699
Intermediate Similarity	0.76	NPC477443
Intermediate Similarity	0.76	NPC477440
Intermediate Similarity	0.7596	NPC471241
Intermediate Similarity	0.7573	NPC287354
Intermediate Similarity	0.7573	NPC470191
Intermediate Similarity	0.7573	NPC62407
Intermediate Similarity	0.757	NPC473406
Intermediate Similarity	0.7551	NPC478111
Intermediate Similarity	0.7551	NPC473350
Intermediate Similarity	0.7549	NPC474379
Intermediate Similarity	0.7522	NPC79193
Intermediate Similarity	0.75	NPC235109
Intermediate Similarity	0.75	NPC469629
Intermediate Similarity	0.75	NPC477264
Intermediate Similarity	0.75	NPC476728
Intermediate Similarity	0.75	NPC328737
Intermediate Similarity	0.748	NPC475376
Intermediate Similarity	0.7477	NPC470172
Intermediate Similarity	0.7475	NPC477441
Intermediate Similarity	0.7475	NPC476717
Intermediate Similarity	0.7458	NPC267822
Intermediate Similarity	0.7429	NPC266417
Intermediate Similarity	0.7429	NPC328180
Intermediate Similarity	0.7429	NPC278028
Intermediate Similarity	0.7426	NPC200580
Intermediate Similarity	0.7426	NPC61688
Intermediate Similarity	0.7419	NPC256618
Intermediate Similarity	0.7419	NPC219058
Intermediate Similarity	0.7411	NPC473062
Intermediate Similarity	0.7404	NPC82633
Intermediate Similarity	0.7404	NPC470031
Intermediate Similarity	0.7396	NPC134227
Intermediate Similarity	0.7395	NPC169818
Intermediate Similarity	0.7391	NPC179429
Intermediate Similarity	0.7383	NPC178853
Intermediate Similarity	0.7379	NPC228700
Intermediate Similarity	0.7368	NPC300051
Intermediate Similarity	0.7353	NPC470114
Intermediate Similarity	0.7347	NPC15091
Intermediate Similarity	0.7347	NPC69953
Intermediate Similarity	0.7345	NPC477489
Intermediate Similarity	0.7339	NPC18044
Intermediate Similarity	0.7339	NPC154962
Intermediate Similarity	0.7339	NPC327093
Intermediate Similarity	0.7339	NPC177518
Intermediate Similarity	0.7339	NPC123070
Intermediate Similarity	0.7339	NPC132304
Intermediate Similarity	0.7339	NPC18433
Intermediate Similarity	0.7339	NPC88890
Intermediate Similarity	0.7339	NPC169089
Intermediate Similarity	0.7339	NPC114365
Intermediate Similarity	0.7333	NPC193785
Intermediate Similarity	0.7333	NPC163685
Intermediate Similarity	0.7327	NPC476379
Intermediate Similarity	0.732	NPC254123
Intermediate Similarity	0.7311	NPC135038
Intermediate Similarity	0.7311	NPC43252
Intermediate Similarity	0.7308	NPC206878
Intermediate Similarity	0.73	NPC235196
Intermediate Similarity	0.73	NPC131365
Intermediate Similarity	0.73	NPC243746
Intermediate Similarity	0.73	NPC64862
Intermediate Similarity	0.73	NPC228593
Intermediate Similarity	0.7281	NPC285086
Intermediate Similarity	0.7273	NPC477434
Intermediate Similarity	0.7273	NPC474101
Intermediate Similarity	0.7263	NPC143250
Intermediate Similarity	0.7257	NPC472003
Intermediate Similarity	0.7255	NPC24705
Intermediate Similarity	0.7255	NPC56962
Intermediate Similarity	0.7245	NPC212340
Intermediate Similarity	0.7234	NPC155441
Intermediate Similarity	0.7228	NPC239938
Intermediate Similarity	0.7228	NPC5943
Intermediate Similarity	0.7227	NPC65858
Intermediate Similarity	0.7222	NPC304624
Intermediate Similarity	0.7222	NPC474053
Intermediate Similarity	0.7222	NPC98225
Intermediate Similarity	0.7216	NPC474714
Intermediate Similarity	0.7212	NPC472232
Intermediate Similarity	0.7212	NPC472237
Intermediate Similarity	0.7212	NPC472238
Intermediate Similarity	0.7212	NPC211845
Intermediate Similarity	0.7212	NPC256104
Intermediate Similarity	0.7212	NPC472231
Intermediate Similarity	0.7212	NPC182740
Intermediate Similarity	0.7212	NPC122083
Intermediate Similarity	0.7203	NPC317635
Intermediate Similarity	0.7203	NPC142882
Intermediate Similarity	0.7203	NPC472004
Intermediate Similarity	0.7203	NPC143755
Intermediate Similarity	0.7203	NPC329008
Intermediate Similarity	0.72	NPC477445
Intermediate Similarity	0.7196	NPC472144
Intermediate Similarity	0.7193	NPC98870
Intermediate Similarity	0.7184	NPC77756
Intermediate Similarity	0.7182	NPC283850
Intermediate Similarity	0.7182	NPC470167
Intermediate Similarity	0.7177	NPC42206
Intermediate Similarity	0.7172	NPC472847
Intermediate Similarity	0.7172	NPC227170
Intermediate Similarity	0.717	NPC475785
Intermediate Similarity	0.717	NPC475765
Intermediate Similarity	0.7167	NPC471392
Intermediate Similarity	0.7157	NPC221993
Intermediate Similarity	0.7156	NPC292803
Intermediate Similarity	0.7143	NPC470423
Intermediate Similarity	0.7143	NPC316930
Intermediate Similarity	0.7143	NPC247877
Intermediate Similarity	0.7143	NPC475743
Intermediate Similarity	0.7143	NPC309127
Intermediate Similarity	0.713	NPC108371
Intermediate Similarity	0.7129	NPC472272
Intermediate Similarity	0.7129	NPC302111
Intermediate Similarity	0.7128	NPC477867
Intermediate Similarity	0.7117	NPC168890
Intermediate Similarity	0.7115	NPC52756
Intermediate Similarity	0.7113	NPC275243
Intermediate Similarity	0.7105	NPC94650
Intermediate Similarity	0.7105	NPC157476
Intermediate Similarity	0.7103	NPC190080
Intermediate Similarity	0.7103	NPC472145
Intermediate Similarity	0.7103	NPC111187
Intermediate Similarity	0.7091	NPC107385
Intermediate Similarity	0.7083	NPC307865
Intermediate Similarity	0.708	NPC320475
Intermediate Similarity	0.708	NPC208333
Intermediate Similarity	0.708	NPC217041
Intermediate Similarity	0.708	NPC321661
Intermediate Similarity	0.708	NPC227879
Intermediate Similarity	0.7075	NPC305808
Intermediate Similarity	0.7064	NPC39683
Intermediate Similarity	0.7063	NPC470117
Intermediate Similarity	0.7059	NPC263802
Intermediate Similarity	0.7054	NPC203974
Intermediate Similarity	0.7054	NPC176756
Intermediate Similarity	0.7053	NPC68565
Intermediate Similarity	0.7053	NPC35871
Intermediate Similarity	0.7048	NPC475307
Intermediate Similarity	0.7043	NPC477492
Intermediate Similarity	0.7041	NPC125366
Intermediate Similarity	0.7034	NPC240509
Intermediate Similarity	0.703	NPC476715
Intermediate Similarity	0.703	NPC477205
Intermediate Similarity	0.703	NPC266651
Intermediate Similarity	0.7019	NPC476296
Intermediate Similarity	0.7018	NPC130302
Intermediate Similarity	0.7018	NPC182185
Intermediate Similarity	0.7018	NPC98633
Intermediate Similarity	0.701	NPC475725
Intermediate Similarity	0.7009	NPC207217
Intermediate Similarity	0.7	NPC476721
Intermediate Similarity	0.7	NPC29342
Intermediate Similarity	0.7	NPC2572
Intermediate Similarity	0.7	NPC259173
Intermediate Similarity	0.7	NPC124544

Drug Structure

NPD1700 OpenBabel08211701082D 24 28 0 0 1 0 0 0 0 0999 V2000 5.6596 2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1218 2.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 0.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 1.2057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4809 1.2050 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7848 1.6069 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4806 0.4012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7844 -0.0005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4810 2.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8733 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 0.4015 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0886 1.2052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3924 -0.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7227 2.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -2.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 1.2223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 2.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 0.8030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 -0.8042 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 5.8047 0.9737 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.5864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 1 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 6 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 1 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 1 0 0 0 14 19 1 6 0 0 0 15 13 1 6 0 0 0 15 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000676
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	31304
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.11
ALogP	-1.3068
MLogP	2.34
XLogP	-0.988
HDA	7
HBD	2
Rotatable Bonds	6
TPSA	105.59
RO5 Violation	0