NPASS drugs

Drug Information

Drug ID:	NPD7532
Drug Name:
Molecular Formula:	C30H58O10
Canonical SMILES:	CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)OC1C(O)C(O)C(C(C1O)CO)O)OC
Standard InCHI:	InChI=1S/C30H58O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-38-21-23(37-2)22-39-30(36)40-29-26(33)24(20-31)25(32)27(34)28(29)35/h23-29,31-35H,3-22H2,1-2H3/t23-,24?,25?,26?,27?,28?,29?/m1/s1
Standard InCHIKey:	ARSOCJAZLCXHOY-OBJQHKCWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7532

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	202
0.1-0.2	2447
0.2-0.3	5961
0.3-0.4	11328
0.4-0.5	6050
0.5-0.6	3869
0.6-0.7	952
0.7-0.8	78
0.8-0.85	2
0.85-0.9	1
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	0.8676	NPC179823
Intermediate Similarity	0.8219	NPC166250
Intermediate Similarity	0.8026	NPC272841
Intermediate Similarity	0.7975	NPC241959
Intermediate Similarity	0.7848	NPC477446
Intermediate Similarity	0.7848	NPC477447
Intermediate Similarity	0.7848	NPC470155
Intermediate Similarity	0.7808	NPC471879
Intermediate Similarity	0.7792	NPC43463
Intermediate Similarity	0.7761	NPC182903
Intermediate Similarity	0.7761	NPC476209
Intermediate Similarity	0.7733	NPC308489
Intermediate Similarity	0.7722	NPC470156
Intermediate Similarity	0.7722	NPC211049
Intermediate Similarity	0.7722	NPC470154
Intermediate Similarity	0.7639	NPC477760
Intermediate Similarity	0.7639	NPC477754
Intermediate Similarity	0.7639	NPC477761
Intermediate Similarity	0.7639	NPC477758
Intermediate Similarity	0.7639	NPC477759
Intermediate Similarity	0.7595	NPC186594
Intermediate Similarity	0.759	NPC62202
Intermediate Similarity	0.759	NPC110365
Intermediate Similarity	0.759	NPC213658
Intermediate Similarity	0.759	NPC45833
Intermediate Similarity	0.7532	NPC136424
Intermediate Similarity	0.75	NPC119922
Intermediate Similarity	0.75	NPC477751
Intermediate Similarity	0.75	NPC477752
Intermediate Similarity	0.75	NPC477756
Intermediate Similarity	0.75	NPC116320
Intermediate Similarity	0.75	NPC477764
Intermediate Similarity	0.747	NPC471410
Intermediate Similarity	0.747	NPC268633
Intermediate Similarity	0.747	NPC471411
Intermediate Similarity	0.7407	NPC216800
Intermediate Similarity	0.7385	NPC300235
Intermediate Similarity	0.7385	NPC476136
Intermediate Similarity	0.7385	NPC476149
Intermediate Similarity	0.7385	NPC244869
Intermediate Similarity	0.7356	NPC475307
Intermediate Similarity	0.7342	NPC177343
Intermediate Similarity	0.7342	NPC191345
Intermediate Similarity	0.7342	NPC252483
Intermediate Similarity	0.7294	NPC470872
Intermediate Similarity	0.7273	NPC138273
Intermediate Similarity	0.7273	NPC470151
Intermediate Similarity	0.7262	NPC107603
Intermediate Similarity	0.7229	NPC18953
Intermediate Similarity	0.7215	NPC476719
Intermediate Similarity	0.7206	NPC148424
Intermediate Similarity	0.7176	NPC471377
Intermediate Similarity	0.7176	NPC472396
Intermediate Similarity	0.716	NPC472943
Intermediate Similarity	0.716	NPC472951
Intermediate Similarity	0.716	NPC186588
Intermediate Similarity	0.7143	NPC478111
Intermediate Similarity	0.7123	NPC471761
Intermediate Similarity	0.7123	NPC190418
Intermediate Similarity	0.7123	NPC471760
Intermediate Similarity	0.7093	NPC476379
Intermediate Similarity	0.7059	NPC235196
Intermediate Similarity	0.7059	NPC228593
Intermediate Similarity	0.7059	NPC279260
Intermediate Similarity	0.7059	NPC246347
Intermediate Similarity	0.7059	NPC471240
Intermediate Similarity	0.7045	NPC293609
Intermediate Similarity	0.7042	NPC477762
Intermediate Similarity	0.7042	NPC472026
Intermediate Similarity	0.7042	NPC477750
Intermediate Similarity	0.7042	NPC477755
Intermediate Similarity	0.7042	NPC477753
Intermediate Similarity	0.7042	NPC477757
Intermediate Similarity	0.7042	NPC477763
Intermediate Similarity	0.7013	NPC184550
Intermediate Similarity	0.7013	NPC185419
Intermediate Similarity	0.7011	NPC20822
Intermediate Similarity	0.7011	NPC473472
Intermediate Similarity	0.7	NPC94582
Intermediate Similarity	0.7	NPC477494
Intermediate Similarity	0.7	NPC57964
Remote Similarity	0.6988	NPC154043
Remote Similarity	0.6988	NPC60018
Remote Similarity	0.6988	NPC202688
Remote Similarity	0.6986	NPC94897
Remote Similarity	0.6977	NPC43912
Remote Similarity	0.6977	NPC140446
Remote Similarity	0.6966	NPC182740
Remote Similarity	0.6966	NPC211845
Remote Similarity	0.6966	NPC277774
Remote Similarity	0.6966	NPC122083
Remote Similarity	0.6966	NPC256104
Remote Similarity	0.6962	NPC472950
Remote Similarity	0.6962	NPC472952
Remote Similarity	0.6941	NPC93616
Remote Similarity	0.6941	NPC235402
Remote Similarity	0.6941	NPC290612
Remote Similarity	0.6941	NPC266651
Remote Similarity	0.6933	NPC206601
Remote Similarity	0.6932	NPC223143
Remote Similarity	0.6932	NPC279329
Remote Similarity	0.6923	NPC308096
Remote Similarity	0.6923	NPC296936
Remote Similarity	0.6923	NPC291228
Remote Similarity	0.6905	NPC474346
Remote Similarity	0.6905	NPC474253
Remote Similarity	0.6905	NPC475820
Remote Similarity	0.6905	NPC213737
Remote Similarity	0.6905	NPC474284
Remote Similarity	0.6901	NPC174485
Remote Similarity	0.6901	NPC185116
Remote Similarity	0.6897	NPC128475
Remote Similarity	0.6897	NPC281004
Remote Similarity	0.6889	NPC477224
Remote Similarity	0.6889	NPC151214
Remote Similarity	0.6889	NPC191915
Remote Similarity	0.6889	NPC113500
Remote Similarity	0.6889	NPC3538
Remote Similarity	0.6882	NPC51579
Remote Similarity	0.6875	NPC279575
Remote Similarity	0.6867	NPC216941
Remote Similarity	0.6867	NPC71541
Remote Similarity	0.686	NPC155531
Remote Similarity	0.686	NPC477283
Remote Similarity	0.686	NPC215968
Remote Similarity	0.6857	NPC322148
Remote Similarity	0.6857	NPC472025
Remote Similarity	0.6854	NPC473830
Remote Similarity	0.6854	NPC204881
Remote Similarity	0.6854	NPC5632
Remote Similarity	0.6854	NPC36372
Remote Similarity	0.6854	NPC149966
Remote Similarity	0.6842	NPC67099
Remote Similarity	0.6842	NPC50228
Remote Similarity	0.6842	NPC97736
Remote Similarity	0.6824	NPC474156
Remote Similarity	0.6818	NPC82955
Remote Similarity	0.6818	NPC102725
Remote Similarity	0.6818	NPC131466
Remote Similarity	0.6813	NPC92196
Remote Similarity	0.6813	NPC469583
Remote Similarity	0.679	NPC188793
Remote Similarity	0.6786	NPC475849
Remote Similarity	0.6786	NPC208912
Remote Similarity	0.6786	NPC2096
Remote Similarity	0.6786	NPC470611
Remote Similarity	0.6782	NPC5943
Remote Similarity	0.6782	NPC210658
Remote Similarity	0.6782	NPC161928
Remote Similarity	0.6778	NPC167644
Remote Similarity	0.6778	NPC311246
Remote Similarity	0.6778	NPC171741
Remote Similarity	0.6778	NPC323231
Remote Similarity	0.6778	NPC18724
Remote Similarity	0.6778	NPC470623
Remote Similarity	0.6778	NPC224003
Remote Similarity	0.6778	NPC476669
Remote Similarity	0.6774	NPC471375
Remote Similarity	0.6774	NPC471374
Remote Similarity	0.6774	NPC209798
Remote Similarity	0.6757	NPC476702
Remote Similarity	0.6753	NPC470833
Remote Similarity	0.6753	NPC211428
Remote Similarity	0.6753	NPC241265
Remote Similarity	0.6753	NPC285003
Remote Similarity	0.6747	NPC471216
Remote Similarity	0.6747	NPC471217
Remote Similarity	0.6747	NPC16449
Remote Similarity	0.6744	NPC476715
Remote Similarity	0.6744	NPC273290
Remote Similarity	0.6744	NPC232044
Remote Similarity	0.6742	NPC470114
Remote Similarity	0.6742	NPC470262
Remote Similarity	0.6742	NPC312471
Remote Similarity	0.6742	NPC65550
Remote Similarity	0.6742	NPC473542
Remote Similarity	0.6742	NPC471378
Remote Similarity	0.6742	NPC50443
Remote Similarity	0.6742	NPC18536
Remote Similarity	0.6739	NPC237071
Remote Similarity	0.6739	NPC203434
Remote Similarity	0.6739	NPC473287
Remote Similarity	0.6739	NPC238796
Remote Similarity	0.6739	NPC472996
Remote Similarity	0.6739	NPC472995
Remote Similarity	0.6739	NPC252056
Remote Similarity	0.6739	NPC475785
Remote Similarity	0.6739	NPC472997
Remote Similarity	0.6739	NPC475765
Remote Similarity	0.6737	NPC214277
Remote Similarity	0.6709	NPC476718
Remote Similarity	0.6709	NPC123122
Remote Similarity	0.6706	NPC69953
Remote Similarity	0.6706	NPC470070
Remote Similarity	0.6706	NPC474266
Remote Similarity	0.6705	NPC476435
Remote Similarity	0.6705	NPC75443
Remote Similarity	0.6705	NPC470260
Remote Similarity	0.6703	NPC473774
Remote Similarity	0.6703	NPC24960

Drug Structure

NPD7532 OpenBabel08211712022D 45 45 0 0 1 0 0 0 0 0999 V2000 -12.9904 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 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 -6.9282 -4.0000 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 -2.5000 0.0000 C 0 0 0 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 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 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 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 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 31 1 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 21 1 1 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 26 29 1 0 0 0 0 26 33 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 40 1 0 0 0 0 30 36 2 0 0 0 0 30 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002329
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	16760281
ChEBI
CAS Number

Drug Properties

Molecular Weight	578.40
ALogP	-7.1665
MLogP	3.66
XLogP	7.763
HDA	10
HBD	5
Rotatable Bonds	33
TPSA	155.14
RO5 Violation	2