NPASS drugs

Drug Information

Drug ID:	NPD8259
Drug Name:
Molecular Formula:	C40H52O4
Canonical SMILES:	CC(=CC=CC=C(C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C)C)C=CC=C(C=CC1=C(C)C(=O)C(CC1(C)C)O)C
Standard InCHI:	InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3
Standard InCHIKey:	MQZIGYBFDRPAKN-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8259

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	104
0.1-0.2	572
0.2-0.3	3223
0.3-0.4	9360
0.4-0.5	8827
0.5-0.6	5805
0.6-0.7	2683
0.7-0.8	310
0.8-0.85	5
0.85-0.9	0
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	NPC74086
Intermediate Similarity	0.8378	NPC45782
Intermediate Similarity	0.8214	NPC32037
Intermediate Similarity	0.8118	NPC183736
Intermediate Similarity	0.809	NPC78159
Intermediate Similarity	0.8052	NPC173321
Intermediate Similarity	0.7973	NPC4638
Intermediate Similarity	0.7927	NPC158565
Intermediate Similarity	0.7901	NPC82666
Intermediate Similarity	0.7895	NPC96962
Intermediate Similarity	0.7889	NPC474328
Intermediate Similarity	0.7826	NPC471815
Intermediate Similarity	0.7791	NPC15807
Intermediate Similarity	0.7778	NPC110725
Intermediate Similarity	0.7778	NPC211230
Intermediate Similarity	0.7738	NPC225515
Intermediate Similarity	0.7711	NPC27817
Intermediate Similarity	0.7701	NPC94666
Intermediate Similarity	0.7701	NPC118648
Intermediate Similarity	0.7701	NPC475022
Intermediate Similarity	0.7701	NPC222613
Intermediate Similarity	0.7692	NPC23170
Intermediate Similarity	0.7683	NPC97173
Intermediate Similarity	0.7654	NPC171148
Intermediate Similarity	0.7654	NPC69383
Intermediate Similarity	0.7654	NPC313179
Intermediate Similarity	0.7647	NPC103486
Intermediate Similarity	0.7647	NPC48362
Intermediate Similarity	0.7614	NPC287079
Intermediate Similarity	0.7614	NPC141292
Intermediate Similarity	0.7609	NPC280725
Intermediate Similarity	0.759	NPC178852
Intermediate Similarity	0.7582	NPC134826
Intermediate Similarity	0.7561	NPC26504
Intermediate Similarity	0.7561	NPC250621
Intermediate Similarity	0.7561	NPC470525
Intermediate Similarity	0.7556	NPC19771
Intermediate Similarity	0.7556	NPC129913
Intermediate Similarity	0.7529	NPC121984
Intermediate Similarity	0.7529	NPC470298
Intermediate Similarity	0.7528	NPC310752
Intermediate Similarity	0.7528	NPC292491
Intermediate Similarity	0.7528	NPC471722
Intermediate Similarity	0.75	NPC19900
Intermediate Similarity	0.75	NPC196485
Intermediate Similarity	0.75	NPC474882
Intermediate Similarity	0.75	NPC474690
Intermediate Similarity	0.75	NPC245972
Intermediate Similarity	0.7473	NPC99380
Intermediate Similarity	0.747	NPC197659
Intermediate Similarity	0.7468	NPC474060
Intermediate Similarity	0.7447	NPC161147
Intermediate Similarity	0.7444	NPC68148
Intermediate Similarity	0.7444	NPC65615
Intermediate Similarity	0.7416	NPC58063
Intermediate Similarity	0.7416	NPC136548
Intermediate Similarity	0.7412	NPC2482
Intermediate Similarity	0.7386	NPC79573
Intermediate Similarity	0.7386	NPC470574
Intermediate Similarity	0.7386	NPC470177
Intermediate Similarity	0.7386	NPC187529
Intermediate Similarity	0.7386	NPC33881
Intermediate Similarity	0.7381	NPC478122
Intermediate Similarity	0.7381	NPC475994
Intermediate Similarity	0.7381	NPC231739
Intermediate Similarity	0.7349	NPC477708
Intermediate Similarity	0.7349	NPC1254
Intermediate Similarity	0.734	NPC96859
Intermediate Similarity	0.734	NPC328162
Intermediate Similarity	0.734	NPC305483
Intermediate Similarity	0.7333	NPC230387
Intermediate Similarity	0.7333	NPC475001
Intermediate Similarity	0.7333	NPC185059
Intermediate Similarity	0.7333	NPC7280
Intermediate Similarity	0.7333	NPC229612
Intermediate Similarity	0.7326	NPC470034
Intermediate Similarity	0.7326	NPC475863
Intermediate Similarity	0.7326	NPC6663
Intermediate Similarity	0.7326	NPC116797
Intermediate Similarity	0.7326	NPC136150
Intermediate Similarity	0.7326	NPC14151
Intermediate Similarity	0.7326	NPC55869
Intermediate Similarity	0.7317	NPC147438
Intermediate Similarity	0.7312	NPC80365
Intermediate Similarity	0.7312	NPC473162
Intermediate Similarity	0.7312	NPC299100
Intermediate Similarity	0.7303	NPC472974
Intermediate Similarity	0.7303	NPC145879
Intermediate Similarity	0.7303	NPC72133
Intermediate Similarity	0.7303	NPC51014
Intermediate Similarity	0.7303	NPC474778
Intermediate Similarity	0.7303	NPC474733
Intermediate Similarity	0.7303	NPC31564
Intermediate Similarity	0.7303	NPC474732
Intermediate Similarity	0.7294	NPC308038
Intermediate Similarity	0.7294	NPC281138
Intermediate Similarity	0.7292	NPC266955
Intermediate Similarity	0.7283	NPC36491
Intermediate Similarity	0.7283	NPC185936
Intermediate Similarity	0.7283	NPC168027
Intermediate Similarity	0.7283	NPC301244
Intermediate Similarity	0.7283	NPC19114
Intermediate Similarity	0.7273	NPC473246
Intermediate Similarity	0.7273	NPC53385
Intermediate Similarity	0.7273	NPC31086
Intermediate Similarity	0.7263	NPC474785
Intermediate Similarity	0.7263	NPC474938
Intermediate Similarity	0.7263	NPC472073
Intermediate Similarity	0.7263	NPC473161
Intermediate Similarity	0.7263	NPC472074
Intermediate Similarity	0.7263	NPC43747
Intermediate Similarity	0.7262	NPC325946
Intermediate Similarity	0.7262	NPC203403
Intermediate Similarity	0.7253	NPC474245
Intermediate Similarity	0.7253	NPC118011
Intermediate Similarity	0.7253	NPC1015
Intermediate Similarity	0.7253	NPC275740
Intermediate Similarity	0.7253	NPC472983
Intermediate Similarity	0.7253	NPC36668
Intermediate Similarity	0.7253	NPC31985
Intermediate Similarity	0.7253	NPC86319
Intermediate Similarity	0.7241	NPC158411
Intermediate Similarity	0.7241	NPC38796
Intermediate Similarity	0.7241	NPC212083
Intermediate Similarity	0.7241	NPC73882
Intermediate Similarity	0.7241	NPC93590
Intermediate Similarity	0.7234	NPC88310
Intermediate Similarity	0.7234	NPC180950
Intermediate Similarity	0.7234	NPC127063
Intermediate Similarity	0.7229	NPC114236
Intermediate Similarity	0.7222	NPC470523
Intermediate Similarity	0.7222	NPC472324
Intermediate Similarity	0.7222	NPC475740
Intermediate Similarity	0.7222	NPC109900
Intermediate Similarity	0.7216	NPC115899
Intermediate Similarity	0.7215	NPC106613
Intermediate Similarity	0.7209	NPC471514
Intermediate Similarity	0.7209	NPC172013
Intermediate Similarity	0.7209	NPC108955
Intermediate Similarity	0.7209	NPC287063
Intermediate Similarity	0.7204	NPC12722
Intermediate Similarity	0.7204	NPC263780
Intermediate Similarity	0.7204	NPC250575
Intermediate Similarity	0.7195	NPC201562
Intermediate Similarity	0.7195	NPC29542
Intermediate Similarity	0.7195	NPC186042
Intermediate Similarity	0.7195	NPC49737
Intermediate Similarity	0.7195	NPC323437
Intermediate Similarity	0.7195	NPC261316
Intermediate Similarity	0.7191	NPC132228
Intermediate Similarity	0.7191	NPC197823
Intermediate Similarity	0.7191	NPC36350
Intermediate Similarity	0.7191	NPC8518
Intermediate Similarity	0.7191	NPC263997
Intermediate Similarity	0.7191	NPC255174
Intermediate Similarity	0.7176	NPC189485
Intermediate Similarity	0.7174	NPC191684
Intermediate Similarity	0.7174	NPC46441
Intermediate Similarity	0.7174	NPC472325
Intermediate Similarity	0.7172	NPC213366
Intermediate Similarity	0.7159	NPC476082
Intermediate Similarity	0.7159	NPC312480
Intermediate Similarity	0.7159	NPC477786
Intermediate Similarity	0.7159	NPC477785
Intermediate Similarity	0.7159	NPC64600
Intermediate Similarity	0.7159	NPC16488
Intermediate Similarity	0.7159	NPC251475
Intermediate Similarity	0.7159	NPC169941
Intermediate Similarity	0.7159	NPC309309
Intermediate Similarity	0.7159	NPC477784
Intermediate Similarity	0.7159	NPC278648
Intermediate Similarity	0.7159	NPC291999
Intermediate Similarity	0.7158	NPC301534
Intermediate Similarity	0.7158	NPC250757
Intermediate Similarity	0.7158	NPC473158
Intermediate Similarity	0.7158	NPC249954
Intermediate Similarity	0.7158	NPC471153
Intermediate Similarity	0.7143	NPC53454
Intermediate Similarity	0.7143	NPC114540
Intermediate Similarity	0.7143	NPC32577
Intermediate Similarity	0.7143	NPC206060
Intermediate Similarity	0.7143	NPC472802
Intermediate Similarity	0.7143	NPC131470
Intermediate Similarity	0.7143	NPC158778
Intermediate Similarity	0.7143	NPC143767
Intermediate Similarity	0.7143	NPC473229
Intermediate Similarity	0.7143	NPC470524
Intermediate Similarity	0.7143	NPC263582
Intermediate Similarity	0.7143	NPC155332
Intermediate Similarity	0.7128	NPC217624
Intermediate Similarity	0.7128	NPC472977
Intermediate Similarity	0.7128	NPC473172
Intermediate Similarity	0.7128	NPC472976
Intermediate Similarity	0.7128	NPC166906
Intermediate Similarity	0.7128	NPC8993
Intermediate Similarity	0.7128	NPC181393
Intermediate Similarity	0.7126	NPC99308
Intermediate Similarity	0.7126	NPC473420
Intermediate Similarity	0.7113	NPC327431
Intermediate Similarity	0.7111	NPC327115

Drug Structure

NPD8259 OpenBabel08211713002D 46 47 0 0 1 0 0 0 0 0999 V2000 7.7942 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 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 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -8.0000 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 12.6244 -5.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 -5.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -6.0000 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 12.9904 -6.5000 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 6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -6.5000 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 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -7.5000 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 11.2583 -6.5000 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 12.9904 -7.5000 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 12.1244 -8.0000 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 12.1244 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 3 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 3 0 0 0 13 19 1 0 0 0 0 14 18 2 3 0 0 0 14 20 1 0 0 0 0 15 27 2 3 0 0 0 16 28 2 3 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 2 3 0 0 0 20 30 2 3 0 0 0 21 23 2 3 0 0 0 21 29 1 0 0 0 0 22 24 2 3 0 0 0 22 30 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 39 1 0 0 0 0 26 36 1 0 0 0 0 26 40 1 0 0 0 0 31 33 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 38 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 41 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 37 43 2 0 0 0 0 38 44 2 0 0 0 0 41 45 1 0 0 0 0 42 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003771
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	2246
ChEBI
CAS Number

Drug Properties

Molecular Weight	596.39
ALogP	7.6238
MLogP	5.42
XLogP	9.696
HDA	4
HBD	2
Rotatable Bonds	22
TPSA	74.6
RO5 Violation	1